Molecule SMILES: Cc1cn(nn1)CC#N
Rotational constants A, B, C (GHz): 4.18282, 0.98214, 0.84822
Dipole moment mu (Debye): 3.0809
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1322.6128
Zero-point vibrational energy (Hartree): 0.11304
Internal energy at 0 K (Hartree): -412.999438
Internal energy at 298.15 K (Hartree): -412.990995
Enthalpy at 298.15 K (Hartree): -412.990051
Free energy at 298.15 K (Hartree): -413.034214
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1523.903096464
Atomization energy at 298.15 K (kcal/mol): -1531.9364666821
Atomization enthalpy at 298.15 K (kcal/mol): -1540.23339068
Atomization free energy at 298.15 K (kcal/mol): -1422.2359708111