Molecule SMILES: C1CC2(O1)C1CC=CC21
Rotational constants A, B, C (GHz): 3.73506, 1.27851, 1.26485
Dipole moment mu (Debye): 1.5536
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1083.2433
Zero-point vibrational energy (Hartree): 0.160668
Internal energy at 0 K (Hartree): -385.864126
Internal energy at 298.15 K (Hartree): -385.856708
Enthalpy at 298.15 K (Hartree): -385.855764
Free energy at 298.15 K (Hartree): -385.896082
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1896.734431269
Atomization energy at 298.15 K (kcal/mol): -1908.9670917151
Atomization enthalpy at 298.15 K (kcal/mol): -1919.635999733
Atomization free energy at 298.15 K (kcal/mol): -1767.532210696