Molecule SMILES: CC1(C=O)C2NC2C1O
Rotational constants A, B, C (GHz): 2.39149, 1.50075, 1.33663
Dipole moment mu (Debye): 1.9149
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1046.379
Zero-point vibrational energy (Hartree): 0.146225
Internal energy at 0 K (Hartree): -439.046797
Internal energy at 298.15 K (Hartree): -439.038026
Enthalpy at 298.15 K (Hartree): -439.037082
Free energy at 298.15 K (Hartree): -439.080246
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1726.0821037011
Atomization energy at 298.15 K (kcal/mol): -1736.575936708
Atomization enthalpy at 298.15 K (kcal/mol): -1746.651848721
Atomization free energy at 298.15 K (kcal/mol): -1603.93810436