Molecule SMILES: OC1C2CC11CC=CC21
Rotational constants A, B, C (GHz): 2.9305, 1.60433, 1.45092
Dipole moment mu (Debye): 1.5124
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 985.5937
Zero-point vibrational energy (Hartree): 0.16113
Internal energy at 0 K (Hartree): -385.819015
Internal energy at 298.15 K (Hartree): -385.811937
Enthalpy at 298.15 K (Hartree): -385.810993
Free energy at 298.15 K (Hartree): -385.849982
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1868.42687277
Atomization energy at 298.15 K (kcal/mol): -1880.8728862761
Atomization enthalpy at 298.15 K (kcal/mol): -1891.541794294
Atomization free energy at 298.15 K (kcal/mol): -1738.604045796