Molecule SMILES: C1C=CC=C(C=C1)C#N
Rotational constants A, B, C (GHz): 3.60238, 1.23012, 0.96977
Dipole moment mu (Debye): 4.9776
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1175.509
Zero-point vibrational energy (Hartree): 0.126523
Internal energy at 0 K (Hartree): -363.650902
Internal energy at 298.15 K (Hartree): -363.643429
Enthalpy at 298.15 K (Hartree): -363.642485
Free energy at 298.15 K (Hartree): -363.682798
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1751.348753586
Atomization energy at 298.15 K (kcal/mol): -1760.8812428051
Atomization enthalpy at 298.15 K (kcal/mol): -1769.771162808
Atomization free energy at 298.15 K (kcal/mol): -1642.113241884