Molecule SMILES: OC1CC2(CC3CC23)C1
Rotational constants A, B, C (GHz): 4.43576, 1.00896, 0.97137
Dipole moment mu (Debye): 1.1616
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1290.9894
Zero-point vibrational energy (Hartree): 0.18288
Internal energy at 0 K (Hartree): -387.045507
Internal energy at 298.15 K (Hartree): -387.037252
Enthalpy at 298.15 K (Hartree): -387.036308
Free energy at 298.15 K (Hartree): -387.078276
Heat capacity at 298.15 K (cal/mol K): 33.072
Atomization energy at 0 K (kcal/mol): -2010.210021284
Atomization energy at 298.15 K (kcal/mol): -2023.6945621851
Atomization enthalpy at 298.15 K (kcal/mol): -2035.549462213
Atomization free energy at 298.15 K (kcal/mol): -1868.147003756