Molecule SMILES: CC12C3CC1C(C)(O)C23
Rotational constants A, B, C (GHz): 2.61389, 1.675, 1.29972
Dipole moment mu (Debye): 1.0389
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1074.1165
Zero-point vibrational energy (Hartree): 0.181621
Internal energy at 0 K (Hartree): -387.04746
Internal energy at 298.15 K (Hartree): -387.038782
Enthalpy at 298.15 K (Hartree): -387.037838
Free energy at 298.15 K (Hartree): -387.079886
Heat capacity at 298.15 K (cal/mol K): 34.85
Atomization energy at 0 K (kcal/mol): -2011.4355463611
Atomization energy at 298.15 K (kcal/mol): -2024.6546509551
Atomization enthalpy at 298.15 K (kcal/mol): -2036.509550983
Atomization free energy at 298.15 K (kcal/mol): -1869.1572932461