Molecule SMILES: c1nc([nH]n1)CCC#N
Rotational constants A, B, C (GHz): 7.31326, 0.73718, 0.68033
Dipole moment mu (Debye): 2.8553
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1529.3812
Zero-point vibrational energy (Hartree): 0.115287
Internal energy at 0 K (Hartree): -413.034036
Internal energy at 298.15 K (Hartree): -413.02601
Enthalpy at 298.15 K (Hartree): -413.025065
Free energy at 298.15 K (Hartree): -413.068511
Heat capacity at 298.15 K (cal/mol K): 27.841
Atomization energy at 0 K (kcal/mol): -1545.613652846
Atomization energy at 298.15 K (kcal/mol): -1553.908694317
Atomization enthalpy at 298.15 K (kcal/mol): -1562.204990806
Atomization free energy at 298.15 K (kcal/mol): -1443.757646984