Molecule SMILES: C1CN=COC1
Rotational constants A, B, C (GHz): 5.24143, 5.03103, 2.79755
Dipole moment mu (Debye): 2.2186
Isotropic polarizability alpha (Bohr^3): 49.97
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 479.7591
Zero-point vibrational energy (Hartree): 0.111001
Internal energy at 0 K (Hartree): -286.504546
Internal energy at 298.15 K (Hartree): -286.49943
Enthalpy at 298.15 K (Hartree): -286.498486
Free energy at 298.15 K (Hartree): -286.532964
Heat capacity at 298.15 K (cal/mol K): 18.772
Atomization energy at 0 K (kcal/mol): -1234.377346463
Atomization energy at 298.15 K (kcal/mol): -1242.720706127
Atomization enthalpy at 298.15 K (kcal/mol): -1249.833520642
Atomization free energy at 298.15 K (kcal/mol): -1150.084690002