Molecule SMILES: O=CC1=CC2OC2C1=O
Rotational constants A, B, C (GHz): 3.03233, 1.42597, 1.03732
Dipole moment mu (Debye): 3.2532
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.1061
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 1067.0629
Zero-point vibrational energy (Hartree): 0.088403
Internal energy at 0 K (Hartree): -456.564256
Internal energy at 298.15 K (Hartree): -456.55695
Enthalpy at 298.15 K (Hartree): -456.556005
Free energy at 298.15 K (Hartree): -456.596441
Heat capacity at 298.15 K (cal/mol K): 26.462
Atomization energy at 0 K (kcal/mol): -1436.2394616551
Atomization energy at 298.15 K (kcal/mol): -1443.209831627
Atomization enthalpy at 298.15 K (kcal/mol): -1450.320136106
Atomization free energy at 298.15 K (kcal/mol): -1346.7817786151