Molecule SMILES: CC1CC1(C)C1CC1O
Rotational constants A, B, C (GHz): 2.99378, 1.08094, 0.99466
Dipole moment mu (Debye): 1.8047
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1339.0719
Zero-point vibrational energy (Hartree): 0.203719
Internal energy at 0 K (Hartree): -388.262011
Internal energy at 298.15 K (Hartree): -388.25179
Enthalpy at 298.15 K (Hartree): -388.250846
Free energy at 298.15 K (Hartree): -388.29694
Heat capacity at 298.15 K (cal/mol K): 38.876
Atomization energy at 0 K (kcal/mol): -2145.725609906
Atomization energy at 298.15 K (kcal/mol): -2159.7535736011
Atomization enthalpy at 298.15 K (kcal/mol): -2172.794465639
Atomization free energy at 298.15 K (kcal/mol): -1991.6470500461