Molecule SMILES: OCCC12C3CC1CC23
Rotational constants A, B, C (GHz): 3.78964, 0.96318, 0.91953
Dipole moment mu (Debye): 1.2184
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1364.1458
Zero-point vibrational energy (Hartree): 0.183405
Internal energy at 0 K (Hartree): -387.035271
Internal energy at 298.15 K (Hartree): -387.026766
Enthalpy at 298.15 K (Hartree): -387.025822
Free energy at 298.15 K (Hartree): -387.068911
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -2003.7868391601
Atomization energy at 298.15 K (kcal/mol): -2017.1145028111
Atomization enthalpy at 298.15 K (kcal/mol): -2028.969402839
Atomization free energy at 298.15 K (kcal/mol): -1862.270381971