Molecule SMILES: CC1(C)C2C3CC2(O)C13
Rotational constants A, B, C (GHz): 2.76, 1.67222, 1.21858
Dipole moment mu (Debye): 1.3151
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1086.8142
Zero-point vibrational energy (Hartree): 0.181196
Internal energy at 0 K (Hartree): -387.023355
Internal energy at 298.15 K (Hartree): -387.014785
Enthalpy at 298.15 K (Hartree): -387.013841
Free energy at 298.15 K (Hartree): -387.055571
Heat capacity at 298.15 K (cal/mol K): 34.769
Atomization energy at 0 K (kcal/mol): -1996.309441916
Atomization energy at 298.15 K (kcal/mol): -2009.5963174821
Atomization enthalpy at 298.15 K (kcal/mol): -2021.45121751
Atomization free energy at 298.15 K (kcal/mol): -1853.8994119111