Molecule SMILES: OCCC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.66937, 1.0131, 0.91852
Dipole moment mu (Debye): 1.293
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 1341.5007
Zero-point vibrational energy (Hartree): 0.182699
Internal energy at 0 K (Hartree): -387.01048
Internal energy at 298.15 K (Hartree): -387.002025
Enthalpy at 298.15 K (Hartree): -387.001081
Free energy at 298.15 K (Hartree): -387.044059
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1988.230263541
Atomization energy at 298.15 K (kcal/mol): -2001.589302642
Atomization enthalpy at 298.15 K (kcal/mol): -2013.44420267
Atomization free energy at 298.15 K (kcal/mol): -1846.675528303