Molecule SMILES: OC1CC2OC2C1C=O
Rotational constants A, B, C (GHz): 2.68561, 1.60515, 1.29002
Dipole moment mu (Debye): 4.1338
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1003.9283
Zero-point vibrational energy (Hartree): 0.135871
Internal energy at 0 K (Hartree): -458.961101
Internal energy at 298.15 K (Hartree): -458.953329
Enthalpy at 298.15 K (Hartree): -458.952384
Free energy at 298.15 K (Hartree): -458.993605
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1684.5780309321
Atomization energy at 298.15 K (kcal/mol): -1694.810192686
Atomization enthalpy at 298.15 K (kcal/mol): -1704.292481185
Atomization free energy at 298.15 K (kcal/mol): -1568.578599719