Molecule SMILES: CC12C(CC1=O)C2C=O
Rotational constants A, B, C (GHz): 2.38521, 1.30216, 1.15764
Dipole moment mu (Debye): 3.399
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1144.4951
Zero-point vibrational energy (Hartree): 0.133815
Internal energy at 0 K (Hartree): -421.830149
Internal energy at 298.15 K (Hartree): -421.821461
Enthalpy at 298.15 K (Hartree): -421.820517
Free energy at 298.15 K (Hartree): -421.863799
Heat capacity at 298.15 K (cal/mol K): 31.688
Atomization energy at 0 K (kcal/mol): -1739.0803251271
Atomization energy at 298.15 K (kcal/mol): -1748.7383161461
Atomization enthalpy at 298.15 K (kcal/mol): -1758.221232154
Atomization free energy at 298.15 K (kcal/mol): -1624.0560429