Molecule SMILES: CCC12OC1CC2C
Rotational constants A, B, C (GHz): 3.01859, 1.81979, 1.40344
Dipole moment mu (Debye): 1.7655
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 987.1145
Zero-point vibrational energy (Hartree): 0.175942
Internal energy at 0 K (Hartree): -348.981138
Internal energy at 298.15 K (Hartree): -348.972653
Enthalpy at 298.15 K (Hartree): -348.971709
Free energy at 298.15 K (Hartree): -349.013942
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -1873.665945411
Atomization energy at 298.15 K (kcal/mol): -1886.116978989
Atomization enthalpy at 298.15 K (kcal/mol): -1897.379510521
Atomization free energy at 298.15 K (kcal/mol): -1740.752009103