Molecule SMILES: CCC12OC3CC1C2C3
Rotational constants A, B, C (GHz): 3.32278, 1.39402, 1.34725
Dipole moment mu (Debye): 1.2381
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1083.7079
Zero-point vibrational energy (Hartree): 0.184933
Internal energy at 0 K (Hartree): -387.10302
Internal energy at 298.15 K (Hartree): -387.095417
Enthalpy at 298.15 K (Hartree): -387.094472
Free energy at 298.15 K (Hartree): -387.135008
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -2046.2999464011
Atomization energy at 298.15 K (kcal/mol): -2060.19362317
Atomization enthalpy at 298.15 K (kcal/mol): -2072.047895689
Atomization free energy at 298.15 K (kcal/mol): -1903.746844344