Molecule SMILES: CC1[NH2+]C2[C-](C=O)C12O
Rotational constants A, B, C (GHz): 2.0284, 1.2834, 1.1802
Dipole moment mu (Debye): 1.208
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1191.696
Zero-point vibrational energy (Hartree): 0.143548
Internal energy at 0 K (Hartree): -439.030897
Internal energy at 298.15 K (Hartree): -439.020505
Enthalpy at 298.15 K (Hartree): -439.019561
Free energy at 298.15 K (Hartree): -439.066685
Heat capacity at 298.15 K (cal/mol K): 36.742
Atomization energy at 0 K (kcal/mol): -1716.104710601
Atomization energy at 298.15 K (kcal/mol): -1725.5813515191
Atomization enthalpy at 298.15 K (kcal/mol): -1735.6572635321
Atomization free energy at 298.15 K (kcal/mol): -1595.4284548111