Molecule SMILES: N=C1C2CC3N1C23C#N
Rotational constants A, B, C (GHz): 3.13965, 1.48566, 1.24619
Dipole moment mu (Debye): 4.0
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 992.3215
Zero-point vibrational energy (Hartree): 0.102444
Internal energy at 0 K (Hartree): -395.674732
Internal energy at 298.15 K (Hartree): -395.667888
Enthalpy at 298.15 K (Hartree): -395.666944
Free energy at 298.15 K (Hartree): -395.706164
Heat capacity at 298.15 K (cal/mol K): 26.383
Atomization energy at 0 K (kcal/mol): -1469.093950368
Atomization energy at 298.15 K (kcal/mol): -1477.242782242
Atomization enthalpy at 298.15 K (kcal/mol): -1484.946710235
Atomization free energy at 298.15 K (kcal/mol): -1372.322022424