Molecule SMILES: OCC12COC1CC=C2
Rotational constants A, B, C (GHz): 2.7004, 1.49231, 1.19164
Dipole moment mu (Debye): 2.4498
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1091.0742
Zero-point vibrational energy (Hartree): 0.160007
Internal energy at 0 K (Hartree): -423.010887
Internal energy at 298.15 K (Hartree): -423.002701
Enthalpy at 298.15 K (Hartree): -423.001757
Free energy at 298.15 K (Hartree): -423.043728
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1852.1524268551
Atomization energy at 298.15 K (kcal/mol): -1863.90253288
Atomization enthalpy at 298.15 K (kcal/mol): -1874.571440898
Atomization free energy at 298.15 K (kcal/mol): -1723.249528075