Molecule SMILES: CC1OCC2(NC12)C=O
Rotational constants A, B, C (GHz): 3.86737, 1.16531, 1.02157
Dipole moment mu (Debye): 3.0342
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1186.3869
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -439.077114
Internal energy at 298.15 K (Hartree): -439.068841
Enthalpy at 298.15 K (Hartree): -439.067897
Free energy at 298.15 K (Hartree): -439.109998
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1745.106294054
Atomization energy at 298.15 K (kcal/mol): -1755.912626543
Atomization enthalpy at 298.15 K (kcal/mol): -1765.988538556
Atomization free energy at 298.15 K (kcal/mol): -1622.6077521281