Molecule SMILES: OC1C2OCC2C1C=O
Rotational constants A, B, C (GHz): 2.39379, 1.70015, 1.34429
Dipole moment mu (Debye): 2.9427
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 991.5643
Zero-point vibrational energy (Hartree): 0.135786
Internal energy at 0 K (Hartree): -458.927037
Internal energy at 298.15 K (Hartree): -458.919183
Enthalpy at 298.15 K (Hartree): -458.918239
Free energy at 298.15 K (Hartree): -458.959994
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1663.2025643561
Atomization energy at 298.15 K (kcal/mol): -1673.383270372
Atomization enthalpy at 298.15 K (kcal/mol): -1682.8661863801
Atomization free energy at 298.15 K (kcal/mol): -1547.48739472