Molecule SMILES: CC1CC(O)(C=O)C1=O
Rotational constants A, B, C (GHz): 1.92614, 1.72219, 1.24145
Dipole moment mu (Debye): 1.6303
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1077.5841
Zero-point vibrational energy (Hartree): 0.132532
Internal energy at 0 K (Hartree): -458.976127
Internal energy at 298.15 K (Hartree): -458.966791
Enthalpy at 298.15 K (Hartree): -458.965847
Free energy at 298.15 K (Hartree): -459.010161
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1694.0069811661
Atomization energy at 298.15 K (kcal/mol): -1703.257718844
Atomization enthalpy at 298.15 K (kcal/mol): -1712.740634852
Atomization free energy at 298.15 K (kcal/mol): -1578.967638723