Molecule SMILES: CC1C2NC(C=O)C12O
Rotational constants A, B, C (GHz): 2.03869, 1.55733, 1.41182
Dipole moment mu (Debye): 1.7643
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1054.7651
Zero-point vibrational energy (Hartree): 0.145428
Internal energy at 0 K (Hartree): -439.035042
Internal energy at 298.15 K (Hartree): -439.025966
Enthalpy at 298.15 K (Hartree): -439.025021
Free energy at 298.15 K (Hartree): -439.068941
Heat capacity at 298.15 K (cal/mol K): 33.508
Atomization energy at 0 K (kcal/mol): -1718.705735406
Atomization energy at 298.15 K (kcal/mol): -1729.008178168
Atomization enthalpy at 298.15 K (kcal/mol): -1739.083462672
Atomization free energy at 298.15 K (kcal/mol): -1596.844115115