Molecule SMILES: CC12C=CCN1C2C#N
Rotational constants A, B, C (GHz): 2.4738, 1.67539, 1.36226
Dipole moment mu (Debye): 3.331
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1009.0706
Zero-point vibrational energy (Hartree): 0.136348
Internal energy at 0 K (Hartree): -380.869394
Internal energy at 298.15 K (Hartree): -380.861439
Enthalpy at 298.15 K (Hartree): -380.860494
Free energy at 298.15 K (Hartree): -380.901609
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1739.507658756
Atomization energy at 298.15 K (kcal/mol): -1749.6256138721
Atomization enthalpy at 298.15 K (kcal/mol): -1759.107902371
Atomization free energy at 298.15 K (kcal/mol): -1623.4787346201