Molecule SMILES: CC1(CO1)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.06524, 1.18846, 0.99159
Dipole moment mu (Debye): 1.7878
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1255.1163
Zero-point vibrational energy (Hartree): 0.157385
Internal energy at 0 K (Hartree): -423.017212
Internal energy at 298.15 K (Hartree): -423.00805
Enthalpy at 298.15 K (Hartree): -423.007106
Free energy at 298.15 K (Hartree): -423.051691
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -1856.12142128
Atomization energy at 298.15 K (kcal/mol): -1867.259078521
Atomization enthalpy at 298.15 K (kcal/mol): -1877.927986539
Atomization free energy at 298.15 K (kcal/mol): -1728.246382242