Molecule SMILES: OC1C2OCCC2C1=O
Rotational constants A, B, C (GHz): 2.32166, 1.84901, 1.33762
Dipole moment mu (Debye): 3.3262
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 982.5472
Zero-point vibrational energy (Hartree): 0.136542
Internal energy at 0 K (Hartree): -458.965714
Internal energy at 298.15 K (Hartree): -458.957924
Enthalpy at 298.15 K (Hartree): -458.95698
Free energy at 298.15 K (Hartree): -458.998474
Heat capacity at 298.15 K (cal/mol K): 29.363
Atomization energy at 0 K (kcal/mol): -1687.4727299491
Atomization energy at 298.15 K (kcal/mol): -1697.693596541
Atomization enthalpy at 298.15 K (kcal/mol): -1707.176512549
Atomization free energy at 298.15 K (kcal/mol): -1571.63394104