Molecule SMILES: CC1CCN=COC1C
Rotational constants A, B, C (GHz): 2.27436, 1.56411, 1.12442
Dipole moment mu (Debye): 2.3783
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1181.3225
Zero-point vibrational energy (Hartree): 0.195032
Internal energy at 0 K (Hartree): -404.363459
Internal energy at 298.15 K (Hartree): -404.354258
Enthalpy at 298.15 K (Hartree): -404.353314
Free energy at 298.15 K (Hartree): -404.397267
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -2060.780971594
Atomization energy at 298.15 K (kcal/mol): -2074.5598142161
Atomization enthalpy at 298.15 K (kcal/mol): -2087.007710249
Atomization free energy at 298.15 K (kcal/mol): -1912.376348112