Molecule SMILES: O=C1COC2CCC1C2
Rotational constants A, B, C (GHz): 2.58657, 1.75086, 1.42443
Dipole moment mu (Debye): 2.9138
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 980.0356
Zero-point vibrational energy (Hartree): 0.162126
Internal energy at 0 K (Hartree): -423.060863
Internal energy at 298.15 K (Hartree): -423.053585
Enthalpy at 298.15 K (Hartree): -423.052641
Free energy at 298.15 K (Hartree): -423.092573
Heat capacity at 298.15 K (cal/mol K): 29.089
Atomization energy at 0 K (kcal/mol): -1883.512816639
Atomization energy at 298.15 K (kcal/mol): -1895.832700836
Atomization enthalpy at 298.15 K (kcal/mol): -1906.501608854
Atomization free energy at 298.15 K (kcal/mol): -1753.90020518