Molecule SMILES: O=C1COC2CC(C2)C1
Rotational constants A, B, C (GHz): 2.67718, 1.65514, 1.28941
Dipole moment mu (Debye): 3.1957
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1024.5306
Zero-point vibrational energy (Hartree): 0.160877
Internal energy at 0 K (Hartree): -423.02697
Internal energy at 298.15 K (Hartree): -423.019454
Enthalpy at 298.15 K (Hartree): -423.01851
Free energy at 298.15 K (Hartree): -423.059066
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1862.2446541021
Atomization energy at 298.15 K (kcal/mol): -1874.415191157
Atomization enthalpy at 298.15 K (kcal/mol): -1885.084099175
Atomization free energy at 298.15 K (kcal/mol): -1732.874261117