Molecule SMILES: CC[NH2+]CCC([O-])=O
Rotational constants A, B, C (GHz): 4.72283, 0.95412, 0.83486
Dipole moment mu (Debye): 6.279
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1378.2999
Zero-point vibrational energy (Hartree): 0.165585
Internal energy at 0 K (Hartree): -402.238384
Internal energy at 298.15 K (Hartree): -402.229439
Enthalpy at 298.15 K (Hartree): -402.228495
Free energy at 298.15 K (Hartree): -402.272697
Heat capacity at 298.15 K (cal/mol K): 31.751
Atomization energy at 0 K (kcal/mol): -1749.8101015181
Atomization energy at 298.15 K (kcal/mol): -1761.0826731941
Atomization enthalpy at 298.15 K (kcal/mol): -1771.752208721
Atomization free energy at 298.15 K (kcal/mol): -1623.9644265861