Molecule SMILES: CC(O)C1CC1
Rotational constants A, B, C (GHz): 6.01713, 2.59419, 2.00512
Dipole moment mu (Debye): 1.5102
Isotropic polarizability alpha (Bohr^3): 56.58
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 658.5353
Zero-point vibrational energy (Hartree): 0.142089
Internal energy at 0 K (Hartree): -271.619912
Internal energy at 298.15 K (Hartree): -271.612845
Enthalpy at 298.15 K (Hartree): -271.611901
Free energy at 298.15 K (Hartree): -271.650485
Heat capacity at 298.15 K (cal/mol K): 25.76
Atomization energy at 0 K (kcal/mol): -1455.032101187
Atomization energy at 298.15 K (kcal/mol): -1464.817476533
Atomization enthalpy at 298.15 K (kcal/mol): -1473.709279063
Atomization free energy at 298.15 K (kcal/mol): -1352.343390882