Molecule SMILES: COCCC12CC1CO2
Rotational constants A, B, C (GHz): 4.77801, 0.73315, 0.70052
Dipole moment mu (Debye): 1.1123
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1686.5362
Zero-point vibrational energy (Hartree): 0.181174
Internal energy at 0 K (Hartree): -424.17063
Internal energy at 298.15 K (Hartree): -424.161185
Enthalpy at 298.15 K (Hartree): -424.160241
Free energy at 298.15 K (Hartree): -424.205846
Heat capacity at 298.15 K (cal/mol K): 34.206
Atomization energy at 0 K (kcal/mol): -1952.0499771281
Atomization energy at 298.15 K (kcal/mol): -1964.78715481
Atomization enthalpy at 298.15 K (kcal/mol): -1976.642054838
Atomization free energy at 298.15 K (kcal/mol): -1811.266450451