Molecule SMILES: OC1CC=CCC2OC12
Rotational constants A, B, C (GHz): 2.45908, 1.62171, 1.12083
Dipole moment mu (Debye): 1.3707
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1108.8584
Zero-point vibrational energy (Hartree): 0.160545
Internal energy at 0 K (Hartree): -423.011199
Internal energy at 298.15 K (Hartree): -423.003144
Enthalpy at 298.15 K (Hartree): -423.0022
Free energy at 298.15 K (Hartree): -423.043858
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1852.348209663
Atomization energy at 298.15 K (kcal/mol): -1864.1805193671
Atomization enthalpy at 298.15 K (kcal/mol): -1874.849427385
Atomization free energy at 298.15 K (kcal/mol): -1723.3311042451