Molecule SMILES: CC1OC2CC12C(N)=O
Rotational constants A, B, C (GHz): 2.67097, 1.41018, 1.10079
Dipole moment mu (Debye): 3.2184
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1133.8619
Zero-point vibrational energy (Hartree): 0.146453
Internal energy at 0 K (Hartree): -439.082129
Internal energy at 298.15 K (Hartree): -439.073162
Enthalpy at 298.15 K (Hartree): -439.072218
Free energy at 298.15 K (Hartree): -439.115892
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1748.2532516891
Atomization energy at 298.15 K (kcal/mol): -1758.6240929321
Atomization enthalpy at 298.15 K (kcal/mol): -1768.700004945
Atomization free energy at 298.15 K (kcal/mol): -1626.306290174