Molecule SMILES: CC1C2NC2C(O)C1=O
Rotational constants A, B, C (GHz): 2.38036, 1.77642, 1.192
Dipole moment mu (Debye): 4.3231
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1054.4836
Zero-point vibrational energy (Hartree): 0.147646
Internal energy at 0 K (Hartree): -439.086186
Internal energy at 298.15 K (Hartree): -439.077656
Enthalpy at 298.15 K (Hartree): -439.076712
Free energy at 298.15 K (Hartree): -439.119594
Heat capacity at 298.15 K (cal/mol K): 32.073
Atomization energy at 0 K (kcal/mol): -1750.799055702
Atomization energy at 298.15 K (kcal/mol): -1761.444118378
Atomization enthalpy at 298.15 K (kcal/mol): -1771.520030391
Atomization free energy at 298.15 K (kcal/mol): -1628.629328492