Molecule SMILES: C1CC(C1)(C=O)C2CC2
Rotational constants A, B, C (GHz): 2.42589, 1.36874, 1.12425
Dipole moment mu (Debye): 2.523
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1199.3121
Zero-point vibrational energy (Hartree): 0.181774
Internal energy at 0 K (Hartree): -387.073661
Internal energy at 298.15 K (Hartree): -387.064554
Enthalpy at 298.15 K (Hartree): -387.06361
Free energy at 298.15 K (Hartree): -387.108679
Heat capacity at 298.15 K (cal/mol K): 33.896
Atomization energy at 0 K (kcal/mol): -2027.8769096701
Atomization energy at 298.15 K (kcal/mol): -2040.8268129031
Atomization enthalpy at 298.15 K (kcal/mol): -2052.681712931
Atomization free energy at 298.15 K (kcal/mol): -1887.225159883