Molecule SMILES: CC1CC(C1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.61206, 1.27439, 1.01045
Dipole moment mu (Debye): 3.4435
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1224.6561
Zero-point vibrational energy (Hartree): 0.156319
Internal energy at 0 K (Hartree): -423.037039
Internal energy at 298.15 K (Hartree): -423.027446
Enthalpy at 298.15 K (Hartree): -423.026502
Free energy at 298.15 K (Hartree): -423.072691
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -1868.5630422231
Atomization energy at 298.15 K (kcal/mol): -1879.4302430851
Atomization enthalpy at 298.15 K (kcal/mol): -1890.099151103
Atomization free energy at 298.15 K (kcal/mol): -1741.4240712421