Molecule SMILES: OCCC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.43262, 0.88346, 0.8596
Dipole moment mu (Debye): 1.0015
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1424.2838
Zero-point vibrational energy (Hartree): 0.183744
Internal energy at 0 K (Hartree): -424.1986
Internal energy at 298.15 K (Hartree): -424.19016
Enthalpy at 298.15 K (Hartree): -424.189216
Free energy at 298.15 K (Hartree): -424.232166
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -1969.6014038581
Atomization energy at 298.15 K (kcal/mol): -1982.969228085
Atomization enthalpy at 298.15 K (kcal/mol): -1994.824128113
Atomization free energy at 298.15 K (kcal/mol): -1827.7824873311