Molecule SMILES: OC1C(CC=O)C1C=O
Rotational constants A, B, C (GHz): 2.95958, 0.87685, 0.76613
Dipole moment mu (Debye): 3.275
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1459.7066
Zero-point vibrational energy (Hartree): 0.132658
Internal energy at 0 K (Hartree): -458.955533
Internal energy at 298.15 K (Hartree): -458.945947
Enthalpy at 298.15 K (Hartree): -458.945002
Free energy at 298.15 K (Hartree): -458.991521
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1681.0840608201
Atomization energy at 298.15 K (kcal/mol): -1690.1779212481
Atomization enthalpy at 298.15 K (kcal/mol): -1699.660209747
Atomization free energy at 298.15 K (kcal/mol): -1567.270870963