Molecule SMILES: CNc1[nH]cc(n1)C#N
Rotational constants A, B, C (GHz): 6.24158, 0.89356, 0.79104
Dipole moment mu (Debye): 8.3073
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1377.5097
Zero-point vibrational energy (Hartree): 0.114642
Internal energy at 0 K (Hartree): -413.040151
Internal energy at 298.15 K (Hartree): -413.031773
Enthalpy at 298.15 K (Hartree): -413.030829
Free energy at 298.15 K (Hartree): -413.073563
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1549.450870381
Atomization energy at 298.15 K (kcal/mol): -1557.525028684
Atomization enthalpy at 298.15 K (kcal/mol): -1565.821952682
Atomization free energy at 298.15 K (kcal/mol): -1446.927822452