Molecule SMILES: O=CC1CC11COC=N1
Rotational constants A, B, C (GHz): 3.54471, 1.08933, 1.00058
Dipole moment mu (Debye): 3.0505
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1189.7795
Zero-point vibrational energy (Hartree): 0.12433
Internal energy at 0 K (Hartree): -437.891946
Internal energy at 298.15 K (Hartree): -437.88414
Enthalpy at 298.15 K (Hartree): -437.883196
Free energy at 298.15 K (Hartree): -437.925044
Heat capacity at 298.15 K (cal/mol K): 28.605
Atomization energy at 0 K (kcal/mol): -1629.2543274561
Atomization energy at 298.15 K (kcal/mol): -1638.57660116
Atomization enthalpy at 298.15 K (kcal/mol): -1647.466521163
Atomization free energy at 298.15 K (kcal/mol): -1520.261034228