Molecule SMILES: OC1CC2OCC=C2C1
Rotational constants A, B, C (GHz): 3.83591, 1.19585, 1.00546
Dipole moment mu (Debye): 2.6307
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1193.0026
Zero-point vibrational energy (Hartree): 0.160743
Internal energy at 0 K (Hartree): -423.031032
Internal energy at 298.15 K (Hartree): -423.023147
Enthalpy at 298.15 K (Hartree): -423.022203
Free energy at 298.15 K (Hartree): -423.063799
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1864.79359566
Atomization energy at 298.15 K (kcal/mol): -1876.732581894
Atomization enthalpy at 298.15 K (kcal/mol): -1887.401489912
Atomization free energy at 298.15 K (kcal/mol): -1735.8442612141