Molecule SMILES: O=C1OCCC1C1CO1
Rotational constants A, B, C (GHz): 3.10497, 1.25908, 0.9407
Dipole moment mu (Debye): 2.7252
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1203.9516
Zero-point vibrational energy (Hartree): 0.136685
Internal energy at 0 K (Hartree): -458.98387
Internal energy at 298.15 K (Hartree): -458.975916
Enthalpy at 298.15 K (Hartree): -458.974972
Free energy at 298.15 K (Hartree): -459.017363
Heat capacity at 298.15 K (cal/mol K): 28.961
Atomization energy at 0 K (kcal/mol): -1698.8657833531
Atomization energy at 298.15 K (kcal/mol): -1708.983738469
Atomization enthalpy at 298.15 K (kcal/mol): -1718.466654477
Atomization free energy at 298.15 K (kcal/mol): -1583.486958541