Molecule SMILES: CNC1(CNC1=N)C#N
Rotational constants A, B, C (GHz): 1.976, 1.58466, 1.31983
Dipole moment mu (Debye): 4.9854
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1080.2113
Zero-point vibrational energy (Hartree): 0.136336
Internal energy at 0 K (Hartree): -414.173795
Internal energy at 298.15 K (Hartree): -414.164654
Enthalpy at 298.15 K (Hartree): -414.16371
Free energy at 298.15 K (Hartree): -414.207602
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1632.971063263
Atomization energy at 298.15 K (kcal/mol): -1642.343537687
Atomization enthalpy at 298.15 K (kcal/mol): -1651.826453695
Atomization free energy at 298.15 K (kcal/mol): -1517.324919617