Molecule SMILES: CCc1c([nH]nn1)C#N
Rotational constants A, B, C (GHz): 2.0989, 1.58849, 0.95826
Dipole moment mu (Debye): 0.393
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1184.7002
Zero-point vibrational energy (Hartree): 0.114072
Internal energy at 0 K (Hartree): -413.010475
Internal energy at 298.15 K (Hartree): -413.002274
Enthalpy at 298.15 K (Hartree): -413.00133
Free energy at 298.15 K (Hartree): -413.044323
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1530.828913297
Atomization energy at 298.15 K (kcal/mol): -1539.014140693
Atomization enthalpy at 298.15 K (kcal/mol): -1547.311064691
Atomization free energy at 298.15 K (kcal/mol): -1428.5794592921