Molecule SMILES: OC1C=CC2C1OC2=O
Rotational constants A, B, C (GHz): 3.8127, 1.32809, 1.11802
Dipole moment mu (Debye): 3.8702
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1045.3892
Zero-point vibrational energy (Hartree): 0.113788
Internal energy at 0 K (Hartree): -457.792504
Internal energy at 298.15 K (Hartree): -457.785344
Enthalpy at 298.15 K (Hartree): -457.7844
Free energy at 298.15 K (Hartree): -457.824267
Heat capacity at 298.15 K (cal/mol K): 27.433
Atomization energy at 0 K (kcal/mol): -1579.1245159731
Atomization energy at 298.15 K (kcal/mol): -1587.963607747
Atomization enthalpy at 298.15 K (kcal/mol): -1596.260531745
Atomization free energy at 298.15 K (kcal/mol): -1476.031062363