Molecule SMILES: OC1CCOC1CC=O
Rotational constants A, B, C (GHz): 3.32789, 0.99304, 0.8485
Dipole moment mu (Debye): 5.1285
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1366.2247
Zero-point vibrational energy (Hartree): 0.158059
Internal energy at 0 K (Hartree): -460.171766
Internal energy at 298.15 K (Hartree): -460.162461
Enthalpy at 298.15 K (Hartree): -460.161516
Free energy at 298.15 K (Hartree): -460.207129
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1816.4295945031
Atomization energy at 298.15 K (kcal/mol): -1827.476890448
Atomization enthalpy at 298.15 K (kcal/mol): -1838.145170957
Atomization free energy at 298.15 K (kcal/mol): -1688.8532497491