Molecule SMILES: c1c(nn[nH]1)NCC#N
Rotational constants A, B, C (GHz): 7.58024, 0.75349, 0.69139
Dipole moment mu (Debye): 5.4929
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1488.653
Zero-point vibrational energy (Hartree): 0.102898
Internal energy at 0 K (Hartree): -429.04203
Internal energy at 298.15 K (Hartree): -429.034086
Enthalpy at 298.15 K (Hartree): -429.033142
Free energy at 298.15 K (Hartree): -429.075797
Heat capacity at 298.15 K (cal/mol K): 27.94
Atomization energy at 0 K (kcal/mol): -1402.025788448
Atomization energy at 298.15 K (kcal/mol): -1409.483105404
Atomization enthalpy at 298.15 K (kcal/mol): -1417.187033397
Atomization free energy at 298.15 K (kcal/mol): -1306.102880181