Molecule SMILES: CC1CC2OC(C1)C2=O
Rotational constants A, B, C (GHz): 3.14403, 1.39217, 1.32547
Dipole moment mu (Debye): 2.1462
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1051.9844
Zero-point vibrational energy (Hartree): 0.160369
Internal energy at 0 K (Hartree): -423.03247
Internal energy at 298.15 K (Hartree): -423.024656
Enthalpy at 298.15 K (Hartree): -423.023712
Free energy at 298.15 K (Hartree): -423.064716
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1865.6959536021
Atomization energy at 298.15 K (kcal/mol): -1877.679492975
Atomization enthalpy at 298.15 K (kcal/mol): -1888.348400993
Atomization free energy at 298.15 K (kcal/mol): -1736.419686967