Molecule SMILES: OCCC12CC1COC2
Rotational constants A, B, C (GHz): 4.02301, 0.88911, 0.82152
Dipole moment mu (Debye): 1.1945
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 1447.6993
Zero-point vibrational energy (Hartree): 0.183087
Internal energy at 0 K (Hartree): -424.212771
Internal energy at 298.15 K (Hartree): -424.203793
Enthalpy at 298.15 K (Hartree): -424.202848
Free energy at 298.15 K (Hartree): -424.246882
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -1978.493833897
Atomization energy at 298.15 K (kcal/mol): -1991.5240582821
Atomization enthalpy at 298.15 K (kcal/mol): -2003.378330801
Atomization free energy at 298.15 K (kcal/mol): -1837.0169097751