Molecule SMILES: OC1C(O)C1C1CCO1
Rotational constants A, B, C (GHz): 3.10154, 1.09484, 0.94494
Dipole moment mu (Debye): 1.5204
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1286.9788
Zero-point vibrational energy (Hartree): 0.158469
Internal energy at 0 K (Hartree): -460.1069
Internal energy at 298.15 K (Hartree): -460.097895
Enthalpy at 298.15 K (Hartree): -460.096951
Free energy at 298.15 K (Hartree): -460.141588
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1775.7255957091
Atomization energy at 298.15 K (kcal/mol): -1786.961144354
Atomization enthalpy at 298.15 K (kcal/mol): -1797.630052372
Atomization free energy at 298.15 K (kcal/mol): -1647.72568238