Molecule SMILES: CC1OC1(C)CC(C)=O
Rotational constants A, B, C (GHz): 3.27437, 1.00232, 0.87654
Dipole moment mu (Debye): 2.9172
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1407.8559
Zero-point vibrational energy (Hartree): 0.178433
Internal energy at 0 K (Hartree): -424.242286
Internal energy at 298.15 K (Hartree): -424.23172
Enthalpy at 298.15 K (Hartree): -424.230776
Free energy at 298.15 K (Hartree): -424.278242
Heat capacity at 298.15 K (cal/mol K): 37.972
Atomization energy at 0 K (kcal/mol): -1997.014762032
Atomization energy at 298.15 K (kcal/mol): -2009.048502125
Atomization enthalpy at 298.15 K (kcal/mol): -2020.903402153
Atomization free energy at 298.15 K (kcal/mol): -1856.6955920151