Molecule SMILES: CC1CC(OC=O)C1=O
Rotational constants A, B, C (GHz): 3.76519, 0.93635, 0.81901
Dipole moment mu (Debye): 5.2175
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1396.8616
Zero-point vibrational energy (Hartree): 0.133183
Internal energy at 0 K (Hartree): -458.990334
Internal energy at 298.15 K (Hartree): -458.981003
Enthalpy at 298.15 K (Hartree): -458.980059
Free energy at 298.15 K (Hartree): -459.025749
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -1702.9220015291
Atomization energy at 298.15 K (kcal/mol): -1712.175876752
Atomization enthalpy at 298.15 K (kcal/mol): -1721.65879276
Atomization free energy at 298.15 K (kcal/mol): -1588.749249015