Molecule SMILES: c1cnn(c1N)CC#N
Rotational constants A, B, C (GHz): 3.16669, 1.33459, 1.04675
Dipole moment mu (Debye): 2.755
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1107.5717
Zero-point vibrational energy (Hartree): 0.114743
Internal energy at 0 K (Hartree): -413.011662
Internal energy at 298.15 K (Hartree): -413.003535
Enthalpy at 298.15 K (Hartree): -413.002591
Free energy at 298.15 K (Hartree): -413.045006
Heat capacity at 298.15 K (cal/mol K): 29.476
Atomization energy at 0 K (kcal/mol): -1531.57376648
Atomization energy at 298.15 K (kcal/mol): -1539.805429542
Atomization enthalpy at 298.15 K (kcal/mol): -1548.10235354
Atomization free energy at 298.15 K (kcal/mol): -1429.008047939