Molecule SMILES: OC1CN=COC11CC1
Rotational constants A, B, C (GHz): 2.52548, 1.67763, 1.36182
Dipole moment mu (Debye): 1.5962
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1007.1921
Zero-point vibrational energy (Hartree): 0.148275
Internal energy at 0 K (Hartree): -439.078069
Internal energy at 298.15 K (Hartree): -439.069943
Enthalpy at 298.15 K (Hartree): -439.068998
Free energy at 298.15 K (Hartree): -439.110761
Heat capacity at 298.15 K (cal/mol K): 31.153
Atomization energy at 0 K (kcal/mol): -1745.7055651491
Atomization energy at 298.15 K (kcal/mol): -1756.6041414611
Atomization enthalpy at 298.15 K (kcal/mol): -1766.6794259651
Atomization free energy at 298.15 K (kcal/mol): -1623.0865414951