Molecule SMILES: COC1C2CC2NC1=O
Rotational constants A, B, C (GHz): 2.69046, 1.58363, 1.11792
Dipole moment mu (Debye): 2.9951
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1099.2429
Zero-point vibrational energy (Hartree): 0.148528
Internal energy at 0 K (Hartree): -439.098419
Internal energy at 298.15 K (Hartree): -439.090186
Enthalpy at 298.15 K (Hartree): -439.089242
Free energy at 298.15 K (Hartree): -439.131448
Heat capacity at 298.15 K (cal/mol K): 31.036
Atomization energy at 0 K (kcal/mol): -1758.4753732991
Atomization energy at 298.15 K (kcal/mol): -1769.3068061481
Atomization enthalpy at 298.15 K (kcal/mol): -1779.382718161
Atomization free energy at 298.15 K (kcal/mol): -1636.0678201781