Molecule SMILES: c1c(nc[nH]1)NCC#N
Rotational constants A, B, C (GHz): 7.30982, 0.75896, 0.69284
Dipole moment mu (Debye): 6.2318
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1506.2065
Zero-point vibrational energy (Hartree): 0.114933
Internal energy at 0 K (Hartree): -413.025284
Internal energy at 298.15 K (Hartree): -413.017186
Enthalpy at 298.15 K (Hartree): -413.016242
Free energy at 298.15 K (Hartree): -413.058948
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1540.121694078
Atomization energy at 298.15 K (kcal/mol): -1548.371554901
Atomization enthalpy at 298.15 K (kcal/mol): -1556.668478899
Atomization free energy at 298.15 K (kcal/mol): -1437.756778417