Molecule SMILES: OC(CC1CC1)C1CC1
Rotational constants A, B, C (GHz): 4.31061, 0.77727, 0.74066
Dipole moment mu (Debye): 1.3536
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1642.8025
Zero-point vibrational energy (Hartree): 0.205025
Internal energy at 0 K (Hartree): -388.260802
Internal energy at 298.15 K (Hartree): -388.250914
Enthalpy at 298.15 K (Hartree): -388.24997
Free energy at 298.15 K (Hartree): -388.296372
Heat capacity at 298.15 K (cal/mol K): 37.078
Atomization energy at 0 K (kcal/mol): -2144.9669515251
Atomization energy at 298.15 K (kcal/mol): -2159.2038757171
Atomization enthalpy at 298.15 K (kcal/mol): -2172.244767755
Atomization free energy at 298.15 K (kcal/mol): -1991.2906249341