Molecule SMILES: c1c(nn[nH]1)CCC#N
Rotational constants A, B, C (GHz): 7.02802, 0.72785, 0.68183
Dipole moment mu (Debye): 6.2371
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1536.4028
Zero-point vibrational energy (Hartree): 0.114604
Internal energy at 0 K (Hartree): -413.007179
Internal energy at 298.15 K (Hartree): -412.999162
Enthalpy at 298.15 K (Hartree): -412.998217
Free energy at 298.15 K (Hartree): -413.041323
Heat capacity at 298.15 K (cal/mol K): 28.126
Atomization energy at 0 K (kcal/mol): -1528.760643633
Atomization energy at 298.15 K (kcal/mol): -1537.0613326851
Atomization enthalpy at 298.15 K (kcal/mol): -1545.357629174
Atomization free energy at 298.15 K (kcal/mol): -1426.696932292