Molecule SMILES: OC12CC1OCCC=C2
Rotational constants A, B, C (GHz): 2.58102, 1.59138, 1.21578
Dipole moment mu (Debye): 1.3455
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1077.2639
Zero-point vibrational energy (Hartree): 0.159647
Internal energy at 0 K (Hartree): -423.004552
Internal energy at 298.15 K (Hartree): -422.996459
Enthalpy at 298.15 K (Hartree): -422.995515
Free energy at 298.15 K (Hartree): -423.036771
Heat capacity at 298.15 K (cal/mol K): 32.187
Atomization energy at 0 K (kcal/mol): -1848.17715734
Atomization energy at 298.15 K (kcal/mol): -1859.9856217021
Atomization enthalpy at 298.15 K (kcal/mol): -1870.65452972
Atomization free energy at 298.15 K (kcal/mol): -1718.883947962