Molecule SMILES: CC1C2C3C2C(C)(O)C13
Rotational constants A, B, C (GHz): 2.57996, 1.74259, 1.3339
Dipole moment mu (Debye): 1.4601
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1052.8401
Zero-point vibrational energy (Hartree): 0.181881
Internal energy at 0 K (Hartree): -387.045489
Internal energy at 298.15 K (Hartree): -387.037
Enthalpy at 298.15 K (Hartree): -387.036056
Free energy at 298.15 K (Hartree): -387.077665
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -2010.198726122
Atomization energy at 298.15 K (kcal/mol): -2023.5364299171
Atomization enthalpy at 298.15 K (kcal/mol): -2035.391329945
Atomization free energy at 298.15 K (kcal/mol): -1867.7635957571