Molecule SMILES: CC1CC1OC1CC1C
Rotational constants A, B, C (GHz): 3.02011, 0.97576, 0.8478
Dipole moment mu (Debye): 0.8344
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1490.6918
Zero-point vibrational energy (Hartree): 0.20383
Internal energy at 0 K (Hartree): -388.255616
Internal energy at 298.15 K (Hartree): -388.245533
Enthalpy at 298.15 K (Hartree): -388.244589
Free energy at 298.15 K (Hartree): -388.291536
Heat capacity at 298.15 K (cal/mol K): 37.467
Atomization energy at 0 K (kcal/mol): -2141.712689851
Atomization energy at 298.15 K (kcal/mol): -2155.8272497881
Atomization enthalpy at 298.15 K (kcal/mol): -2168.868141826
Atomization free energy at 298.15 K (kcal/mol): -1988.2559914101