Molecule SMILES: CC(C)C1CC(O1)C=O
Rotational constants A, B, C (GHz): 4.20176, 0.82422, 0.78756
Dipole moment mu (Debye): 3.0406
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1527.7992
Zero-point vibrational energy (Hartree): 0.179844
Internal energy at 0 K (Hartree): -424.224042
Internal energy at 298.15 K (Hartree): -424.21402
Enthalpy at 298.15 K (Hartree): -424.213076
Free energy at 298.15 K (Hartree): -424.260033
Heat capacity at 298.15 K (cal/mol K): 35.793
Atomization energy at 0 K (kcal/mol): -1985.5664878361
Atomization energy at 298.15 K (kcal/mol): -1997.9415928251
Atomization enthalpy at 298.15 K (kcal/mol): -2009.796492853
Atomization free energy at 298.15 K (kcal/mol): -1845.2692806341