Molecule SMILES: OC12CCC=C1COC2
Rotational constants A, B, C (GHz): 2.78106, 1.62763, 1.31521
Dipole moment mu (Debye): 2.8149
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1026.6529
Zero-point vibrational energy (Hartree): 0.160644
Internal energy at 0 K (Hartree): -423.032464
Internal energy at 298.15 K (Hartree): -423.024513
Enthalpy at 298.15 K (Hartree): -423.023569
Free energy at 298.15 K (Hartree): -423.064804
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1865.6921885481
Atomization energy at 298.15 K (kcal/mol): -1877.5897591881
Atomization enthalpy at 298.15 K (kcal/mol): -1888.258667206
Atomization free energy at 298.15 K (kcal/mol): -1736.4749077591