Molecule SMILES: OC1C2CC11C=CCC21
Rotational constants A, B, C (GHz): 3.00361, 1.5506, 1.41952
Dipole moment mu (Debye): 1.3071
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1000.1875
Zero-point vibrational energy (Hartree): 0.161305
Internal energy at 0 K (Hartree): -385.815292
Internal energy at 298.15 K (Hartree): -385.808212
Enthalpy at 298.15 K (Hartree): -385.807267
Free energy at 298.15 K (Hartree): -385.846272
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1866.090656763
Atomization energy at 298.15 K (kcal/mol): -1878.5354152511
Atomization enthalpy at 298.15 K (kcal/mol): -1889.20369576
Atomization free energy at 298.15 K (kcal/mol): -1736.2759874061