Molecule SMILES: COC1CC2C1NC2=O
Rotational constants A, B, C (GHz): 3.26488, 1.1588, 1.12649
Dipole moment mu (Debye): 4.12
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1169.2973
Zero-point vibrational energy (Hartree): 0.148008
Internal energy at 0 K (Hartree): -439.078009
Internal energy at 298.15 K (Hartree): -439.069734
Enthalpy at 298.15 K (Hartree): -439.06879
Free energy at 298.15 K (Hartree): -439.111351
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1745.6679146091
Atomization energy at 298.15 K (kcal/mol): -1756.47299208
Atomization enthalpy at 298.15 K (kcal/mol): -1766.548904093
Atomization free energy at 298.15 K (kcal/mol): -1623.4567718051