Molecule SMILES: COC1C2OCC2C1=O
Rotational constants A, B, C (GHz): 2.73521, 1.46956, 1.12122
Dipole moment mu (Debye): 2.1276
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1107.5676
Zero-point vibrational energy (Hartree): 0.134489
Internal energy at 0 K (Hartree): -458.918361
Internal energy at 298.15 K (Hartree): -458.909947
Enthalpy at 298.15 K (Hartree): -458.909003
Free energy at 298.15 K (Hartree): -458.952073
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1657.7582962721
Atomization energy at 298.15 K (kcal/mol): -1667.587597248
Atomization enthalpy at 298.15 K (kcal/mol): -1677.070513256
Atomization free energy at 298.15 K (kcal/mol): -1542.516895931