Molecule SMILES: OC1C2C3C2C1C3C#N
Rotational constants A, B, C (GHz): 3.60442, 1.31596, 1.1422
Dipole moment mu (Debye): 4.5179
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1059.2763
Zero-point vibrational energy (Hartree): 0.125462
Internal energy at 0 K (Hartree): -400.708054
Internal energy at 298.15 K (Hartree): -400.700791
Enthalpy at 298.15 K (Hartree): -400.699847
Free energy at 298.15 K (Hartree): -400.739736
Heat capacity at 298.15 K (cal/mol K): 28.439
Atomization energy at 0 K (kcal/mol): -1650.5362951911
Atomization energy at 298.15 K (kcal/mol): -1660.199933791
Atomization enthalpy at 298.15 K (kcal/mol): -1669.089853794
Atomization free energy at 298.15 K (kcal/mol): -1540.9104728911