Molecule SMILES: OCCC12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.94114, 0.96706, 0.92094
Dipole moment mu (Debye): 1.6628
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1352.1305
Zero-point vibrational energy (Hartree): 0.183277
Internal energy at 0 K (Hartree): -424.202474
Internal energy at 298.15 K (Hartree): -424.193892
Enthalpy at 298.15 K (Hartree): -424.192947
Free energy at 298.15 K (Hartree): -424.236123
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1972.0323737241
Atomization energy at 298.15 K (kcal/mol): -1985.311091673
Atomization enthalpy at 298.15 K (kcal/mol): -1997.165364192
Atomization free energy at 298.15 K (kcal/mol): -1830.2655404441