Molecule SMILES: C[NH2+]C1C[C-](C=O)C1=O
Rotational constants A, B, C (GHz): 3.3266, 1.0281, 0.85426
Dipole moment mu (Debye): 12.507
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1356.1527
Zero-point vibrational energy (Hartree): 0.147881
Internal energy at 0 K (Hartree): -439.037302
Internal energy at 298.15 K (Hartree): -439.02829
Enthalpy at 298.15 K (Hartree): -439.027346
Free energy at 298.15 K (Hartree): -439.071617
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1720.1239057461
Atomization energy at 298.15 K (kcal/mol): -1730.4665090841
Atomization enthalpy at 298.15 K (kcal/mol): -1740.5424210971
Atomization free energy at 298.15 K (kcal/mol): -1598.5233291991