Molecule SMILES: CC1C2C1C1C2OC1=N
Rotational constants A, B, C (GHz): 3.28965, 1.34419, 1.21378
Dipole moment mu (Debye): 2.8112
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1093.1557
Zero-point vibrational energy (Hartree): 0.148403
Internal energy at 0 K (Hartree): -401.906196
Internal energy at 298.15 K (Hartree): -401.898691
Enthalpy at 298.15 K (Hartree): -401.897747
Free energy at 298.15 K (Hartree): -401.938017
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1774.5295635551
Atomization energy at 298.15 K (kcal/mol): -1785.8184504651
Atomization enthalpy at 298.15 K (kcal/mol): -1795.894362478
Atomization free energy at 298.15 K (kcal/mol): -1651.6200032341