Molecule SMILES: COC1CCN=CO1
Rotational constants A, B, C (GHz): 4.68247, 1.51255, 1.20912
Dipole moment mu (Debye): 2.0682
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 994.5817
Zero-point vibrational energy (Hartree): 0.143259
Internal energy at 0 K (Hartree): -401.008658
Internal energy at 298.15 K (Hartree): -401.000994
Enthalpy at 298.15 K (Hartree): -401.00005
Free energy at 298.15 K (Hartree): -401.040955
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1605.9975888981
Atomization energy at 298.15 K (kcal/mol): -1616.2968941151
Atomization enthalpy at 298.15 K (kcal/mol): -1625.780437632
Atomization free energy at 298.15 K (kcal/mol): -1492.257817594