Molecule SMILES: NC1(CC2NC2C1)C#N
Rotational constants A, B, C (GHz): 2.86565, 1.35738, 1.22558
Dipole moment mu (Debye): 1.9706
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1081.7174
Zero-point vibrational energy (Hartree): 0.150031
Internal energy at 0 K (Hartree): -398.119293
Internal energy at 298.15 K (Hartree): -398.11119
Enthalpy at 298.15 K (Hartree): -398.110246
Free energy at 298.15 K (Hartree): -398.15196
Heat capacity at 298.15 K (cal/mol K): 31.472
Atomization energy at 0 K (kcal/mol): -1747.374739089
Atomization energy at 298.15 K (kcal/mol): -1758.2877481081
Atomization enthalpy at 298.15 K (kcal/mol): -1768.363660121
Atomization free energy at 298.15 K (kcal/mol): -1624.635861216