Molecule SMILES: c1c2c(c[nH]1)OCC=C2
Rotational constants A, B, C (GHz): 3.70923, 1.60503, 1.14018
Dipole moment mu (Debye): 1.9583
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1017.4208
Zero-point vibrational energy (Hartree): 0.127687
Internal energy at 0 K (Hartree): -400.786132
Internal energy at 298.15 K (Hartree): -400.779247
Enthalpy at 298.15 K (Hartree): -400.778303
Free energy at 298.15 K (Hartree): -400.817223
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1699.530942893
Atomization energy at 298.15 K (kcal/mol): -1709.431779895
Atomization enthalpy at 298.15 K (kcal/mol): -1718.321699898
Atomization free energy at 298.15 K (kcal/mol): -1589.5342627741