Molecule SMILES: OCC12CC1(O)C=CC2
Rotational constants A, B, C (GHz): 2.50958, 1.50619, 1.12761
Dipole moment mu (Debye): 0.7634
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1120.647
Zero-point vibrational energy (Hartree): 0.15843
Internal energy at 0 K (Hartree): -423.010965
Internal energy at 298.15 K (Hartree): -423.00215
Enthalpy at 298.15 K (Hartree): -423.001206
Free energy at 298.15 K (Hartree): -423.044339
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1852.2013725571
Atomization energy at 298.15 K (kcal/mol): -1863.5567754211
Atomization enthalpy at 298.15 K (kcal/mol): -1874.225683439
Atomization free energy at 298.15 K (kcal/mol): -1723.632936074