Molecule SMILES: COC1CN=COC1C
Rotational constants A, B, C (GHz): 2.06325, 1.72095, 1.1442
Dipole moment mu (Debye): 2.5761
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1148.0808
Zero-point vibrational energy (Hartree): 0.170975
Internal energy at 0 K (Hartree): -440.290688
Internal energy at 298.15 K (Hartree): -440.2816
Enthalpy at 298.15 K (Hartree): -440.280656
Free energy at 298.15 K (Hartree): -440.324699
Heat capacity at 298.15 K (cal/mol K): 33.3
Atomization energy at 0 K (kcal/mol): -1878.783281306
Atomization energy at 298.15 K (kcal/mol): -1890.8552994481
Atomization enthalpy at 298.15 K (kcal/mol): -1902.1172034711
Atomization free energy at 298.15 K (kcal/mol): -1743.6209802511