Molecule SMILES: O=CC1C(C=O)C1C=O
Rotational constants A, B, C (GHz): 1.87812, 1.87508, 1.51747
Dipole moment mu (Debye): 5.506
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 962.1851
Zero-point vibrational energy (Hartree): 0.109098
Internal energy at 0 K (Hartree): -457.76571
Internal energy at 298.15 K (Hartree): -457.756994
Enthalpy at 298.15 K (Hartree): -457.75605
Free energy at 298.15 K (Hartree): -457.799461
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1562.3110398271
Atomization energy at 298.15 K (kcal/mol): -1570.1737275971
Atomization enthalpy at 298.15 K (kcal/mol): -1578.4706515951
Atomization free energy at 298.15 K (kcal/mol): -1460.465074109