Molecule SMILES: C1CC1C12CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.74109, 1.31307, 1.24006
Dipole moment mu (Debye): 1.6617
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1084.8152
Zero-point vibrational energy (Hartree): 0.160078
Internal energy at 0 K (Hartree): -385.826488
Internal energy at 298.15 K (Hartree): -385.81914
Enthalpy at 298.15 K (Hartree): -385.818196
Free energy at 298.15 K (Hartree): -385.858347
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1873.116247527
Atomization energy at 298.15 K (kcal/mol): -1885.3928336031
Atomization enthalpy at 298.15 K (kcal/mol): -1896.061741621
Atomization free energy at 298.15 K (kcal/mol): -1743.8531585811