Molecule SMILES: OC(C=O)C1CCOC1
Rotational constants A, B, C (GHz): 3.47951, 1.03513, 0.88554
Dipole moment mu (Debye): 1.6924
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1313.091
Zero-point vibrational energy (Hartree): 0.159037
Internal energy at 0 K (Hartree): -460.170022
Internal energy at 298.15 K (Hartree): -460.161104
Enthalpy at 298.15 K (Hartree): -460.16016
Free energy at 298.15 K (Hartree): -460.205005
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1815.3352188071
Atomization energy at 298.15 K (kcal/mol): -1826.625360735
Atomization enthalpy at 298.15 K (kcal/mol): -1837.294268753
Atomization free energy at 298.15 K (kcal/mol): -1687.5204206331