Molecule SMILES: C1CC23OC(CC12)C=C3
Rotational constants A, B, C (GHz): 3.14055, 1.90555, 1.58295
Dipole moment mu (Debye): 1.5228
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 908.3767
Zero-point vibrational energy (Hartree): 0.162384
Internal energy at 0 K (Hartree): -385.870674
Internal energy at 298.15 K (Hartree): -385.864253
Enthalpy at 298.15 K (Hartree): -385.863309
Free energy at 298.15 K (Hartree): -385.900943
Heat capacity at 298.15 K (cal/mol K): 28.04
Atomization energy at 0 K (kcal/mol): -1900.8433602011
Atomization energy at 298.15 K (kcal/mol): -1913.70164712
Atomization enthalpy at 298.15 K (kcal/mol): -1924.370555138
Atomization free energy at 298.15 K (kcal/mol): -1770.582531945