Molecule SMILES: OC1C2CC(=O)C1C2=O
Rotational constants A, B, C (GHz): 2.28821, 1.80022, 1.35292
Dipole moment mu (Debye): 3.0638
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 958.5561
Zero-point vibrational energy (Hartree): 0.112396
Internal energy at 0 K (Hartree): -457.775846
Internal energy at 298.15 K (Hartree): -457.768437
Enthalpy at 298.15 K (Hartree): -457.767492
Free energy at 298.15 K (Hartree): -457.807669
Heat capacity at 298.15 K (cal/mol K): 28.639
Atomization energy at 0 K (kcal/mol): -1568.6714710511
Atomization energy at 298.15 K (kcal/mol): -1577.3543130841
Atomization enthalpy at 298.15 K (kcal/mol): -1585.6506095731
Atomization free energy at 298.15 K (kcal/mol): -1465.615667981