Molecule SMILES: CC1CC(C)(C=O)C1O
Rotational constants A, B, C (GHz): 1.99678, 1.54, 1.35546
Dipole moment mu (Debye): 3.0747
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1127.1491
Zero-point vibrational energy (Hartree): 0.18051
Internal energy at 0 K (Hartree): -424.234103
Internal energy at 298.15 K (Hartree): -424.224375
Enthalpy at 298.15 K (Hartree): -424.22343
Free energy at 298.15 K (Hartree): -424.268186
Heat capacity at 298.15 K (cal/mol K): 36.575
Atomization energy at 0 K (kcal/mol): -1991.8798558851
Atomization energy at 298.15 K (kcal/mol): -2004.4394485201
Atomization enthalpy at 298.15 K (kcal/mol): -2016.2937210391
Atomization free energy at 298.15 K (kcal/mol): -1850.3853615111