Molecule SMILES: OC1C=CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.24938, 1.90513, 1.50274
Dipole moment mu (Debye): 3.6295
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 921.5237
Zero-point vibrational energy (Hartree): 0.113171
Internal energy at 0 K (Hartree): -457.756154
Internal energy at 298.15 K (Hartree): -457.74888
Enthalpy at 298.15 K (Hartree): -457.747936
Free energy at 298.15 K (Hartree): -457.787769
Heat capacity at 298.15 K (cal/mol K): 28.215
Atomization energy at 0 K (kcal/mol): -1556.3145638231
Atomization energy at 298.15 K (kcal/mol): -1565.082119571
Atomization enthalpy at 298.15 K (kcal/mol): -1573.379043569
Atomization free energy at 298.15 K (kcal/mol): -1453.1282388811