Molecule SMILES: CCN=COC1(CC1)C
Rotational constants A, B, C (GHz): 3.48615, 0.75611, 0.7502
Dipole moment mu (Debye): 2.8216
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1693.6879
Zero-point vibrational energy (Hartree): 0.191417
Internal energy at 0 K (Hartree): -404.335271
Internal energy at 298.15 K (Hartree): -404.324945
Enthalpy at 298.15 K (Hartree): -404.324
Free energy at 298.15 K (Hartree): -404.371159
Heat capacity at 298.15 K (cal/mol K): 37.865
Atomization energy at 0 K (kcal/mol): -2043.092747902
Atomization energy at 298.15 K (kcal/mol): -2056.165642899
Atomization enthalpy at 298.15 K (kcal/mol): -2068.612911423
Atomization free energy at 298.15 K (kcal/mol): -1895.99334314