Molecule SMILES: CC12CC3(COC13)C=C2
Rotational constants A, B, C (GHz): 3.12673, 1.60874, 1.47067
Dipole moment mu (Debye): 1.8288
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 984.926
Zero-point vibrational energy (Hartree): 0.15895
Internal energy at 0 K (Hartree): -385.763501
Internal energy at 298.15 K (Hartree): -385.756142
Enthalpy at 298.15 K (Hartree): -385.755197
Free energy at 298.15 K (Hartree): -385.794598
Heat capacity at 298.15 K (cal/mol K): 30.814
Atomization energy at 0 K (kcal/mol): -1833.5913381441
Atomization energy at 298.15 K (kcal/mol): -1845.8610216211
Atomization enthalpy at 298.15 K (kcal/mol): -1856.52930213
Atomization free energy at 298.15 K (kcal/mol): -1703.8500873401