Molecule SMILES: OC1(CC1)C1CC=CC1
Rotational constants A, B, C (GHz): 3.46177, 1.11709, 1.06054
Dipole moment mu (Debye): 1.4513
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1243.158
Zero-point vibrational energy (Hartree): 0.182391
Internal energy at 0 K (Hartree): -387.083977
Internal energy at 298.15 K (Hartree): -387.075038
Enthalpy at 298.15 K (Hartree): -387.074094
Free energy at 298.15 K (Hartree): -387.117885
Heat capacity at 298.15 K (cal/mol K): 34.298
Atomization energy at 0 K (kcal/mol): -2034.3502925141
Atomization energy at 298.15 K (kcal/mol): -2047.4056172591
Atomization enthalpy at 298.15 K (kcal/mol): -2059.260517287
Atomization free energy at 298.15 K (kcal/mol): -1893.0020077371