Molecule SMILES: CC1C2NC2(C=O)C1O
Rotational constants A, B, C (GHz): 3.24335, 1.23353, 1.05579
Dipole moment mu (Debye): 2.1406
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1167.4978
Zero-point vibrational energy (Hartree): 0.146832
Internal energy at 0 K (Hartree): -439.054369
Internal energy at 298.15 K (Hartree): -439.045636
Enthalpy at 298.15 K (Hartree): -439.044692
Free energy at 298.15 K (Hartree): -439.087685
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1730.8336018491
Atomization energy at 298.15 K (kcal/mol): -1741.3512801981
Atomization enthalpy at 298.15 K (kcal/mol): -1751.427192211
Atomization free energy at 298.15 K (kcal/mol): -1608.6061438111