Molecule SMILES: CC1C2(O)CNC12C=O
Rotational constants A, B, C (GHz): 2.18225, 1.411, 1.26353
Dipole moment mu (Debye): 4.0106
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1115.7699
Zero-point vibrational energy (Hartree): 0.145876
Internal energy at 0 K (Hartree): -439.04789
Internal energy at 298.15 K (Hartree): -439.03876
Enthalpy at 298.15 K (Hartree): -439.037815
Free energy at 298.15 K (Hartree): -439.081525
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1726.767971038
Atomization energy at 298.15 K (kcal/mol): -1737.036528314
Atomization enthalpy at 298.15 K (kcal/mol): -1747.111812818
Atomization free energy at 298.15 K (kcal/mol): -1604.740688371