Molecule SMILES: CC12CC(C)(C=C1)C2O
Rotational constants A, B, C (GHz): 2.46957, 1.55705, 1.39917
Dipole moment mu (Debye): 1.4187
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1079.3242
Zero-point vibrational energy (Hartree): 0.181753
Internal energy at 0 K (Hartree): -387.07194
Internal energy at 298.15 K (Hartree): -387.063216
Enthalpy at 298.15 K (Hartree): -387.062272
Free energy at 298.15 K (Hartree): -387.104339
Heat capacity at 298.15 K (cal/mol K): 35.279
Atomization energy at 0 K (kcal/mol): -2026.796966681
Atomization energy at 298.15 K (kcal/mol): -2039.9872058611
Atomization enthalpy at 298.15 K (kcal/mol): -2051.842105889
Atomization free energy at 298.15 K (kcal/mol): -1884.5017708231