Molecule SMILES: NC(C#N)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.33573, 1.14191, 0.95959
Dipole moment mu (Debye): 5.4648
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1213.7449
Zero-point vibrational energy (Hartree): 0.126531
Internal energy at 0 K (Hartree): -396.96414
Internal energy at 298.15 K (Hartree): -396.955733
Enthalpy at 298.15 K (Hartree): -396.954789
Free energy at 298.15 K (Hartree): -396.997938
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1650.357455126
Atomization energy at 298.15 K (kcal/mol): -1659.302595921
Atomization enthalpy at 298.15 K (kcal/mol): -1668.192515924
Atomization free energy at 298.15 K (kcal/mol): -1541.699251704