Molecule SMILES: C1CC(C1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.76973, 1.94003, 1.41063
Dipole moment mu (Debye): 3.3491
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 909.524
Zero-point vibrational energy (Hartree): 0.128558
Internal energy at 0 K (Hartree): -383.745282
Internal energy at 298.15 K (Hartree): -383.737158
Enthalpy at 298.15 K (Hartree): -383.736214
Free energy at 298.15 K (Hartree): -383.778751
Heat capacity at 298.15 K (cal/mol K): 28.397
Atomization energy at 0 K (kcal/mol): -1589.673569772
Atomization energy at 298.15 K (kcal/mol): -1598.796295614
Atomization enthalpy at 298.15 K (kcal/mol): -1607.686843126
Atomization free energy at 298.15 K (kcal/mol): -1483.662826821