Molecule SMILES: O=C1CC=CC1CC#N
Rotational constants A, B, C (GHz): 3.23947, 1.11621, 0.86303
Dipole moment mu (Debye): 3.8063
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1273.3674
Zero-point vibrational energy (Hartree): 0.12426
Internal energy at 0 K (Hartree): -400.795418
Internal energy at 298.15 K (Hartree): -400.787219
Enthalpy at 298.15 K (Hartree): -400.786275
Free energy at 298.15 K (Hartree): -400.829205
Heat capacity at 298.15 K (cal/mol K): 29.736
Atomization energy at 0 K (kcal/mol): -1705.3579914671
Atomization energy at 298.15 K (kcal/mol): -1714.4342816431
Atomization enthalpy at 298.15 K (kcal/mol): -1723.324201646
Atomization free energy at 298.15 K (kcal/mol): -1597.0530756121