Molecule SMILES: CC1(C)CC2C(O)C12
Rotational constants A, B, C (GHz): 3.34475, 1.83908, 1.54319
Dipole moment mu (Debye): 1.4775
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 923.3104
Zero-point vibrational energy (Hartree): 0.17634
Internal energy at 0 K (Hartree): -348.976555
Internal energy at 298.15 K (Hartree): -348.968317
Enthalpy at 298.15 K (Hartree): -348.967373
Free energy at 298.15 K (Hartree): -349.008261
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1870.7900716641
Atomization energy at 298.15 K (kcal/mol): -1883.3960999651
Atomization enthalpy at 298.15 K (kcal/mol): -1894.658631497
Atomization free energy at 298.15 K (kcal/mol): -1737.1871304741