Molecule SMILES: CC1C(=O)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.22428, 1.79886, 1.22479
Dipole moment mu (Debye): 2.0819
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1038.6575
Zero-point vibrational energy (Hartree): 0.135618
Internal energy at 0 K (Hartree): -421.867314
Internal energy at 298.15 K (Hartree): -421.859179
Enthalpy at 298.15 K (Hartree): -421.858235
Free energy at 298.15 K (Hartree): -421.900289
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -1762.4016971121
Atomization energy at 298.15 K (kcal/mol): -1772.406700608
Atomization enthalpy at 298.15 K (kcal/mol): -1781.889616616
Atomization free energy at 298.15 K (kcal/mol): -1646.95384631