Molecule SMILES: OCCC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.42009, 0.854, 0.82965
Dipole moment mu (Debye): 2.8225
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1455.7333
Zero-point vibrational energy (Hartree): 0.183791
Internal energy at 0 K (Hartree): -424.198707
Internal energy at 298.15 K (Hartree): -424.190221
Enthalpy at 298.15 K (Hartree): -424.189276
Free energy at 298.15 K (Hartree): -424.232304
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -1969.6685473211
Atomization energy at 298.15 K (kcal/mol): -1983.0075061341
Atomization enthalpy at 298.15 K (kcal/mol): -1994.861778653
Atomization free energy at 298.15 K (kcal/mol): -1827.8690835731