Molecule SMILES: CC1(CN=C(N)N1)C#N
Rotational constants A, B, C (GHz): 3.19429, 1.14322, 1.11464
Dipole moment mu (Debye): 4.1127
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1162.7567
Zero-point vibrational energy (Hartree): 0.137583
Internal energy at 0 K (Hartree): -414.224946
Internal energy at 298.15 K (Hartree): -414.21634
Enthalpy at 298.15 K (Hartree): -414.215396
Free energy at 298.15 K (Hartree): -414.257983
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1665.068776122
Atomization energy at 298.15 K (kcal/mol): -1674.776967861
Atomization enthalpy at 298.15 K (kcal/mol): -1684.259883869
Atomization free energy at 298.15 K (kcal/mol): -1548.9394505461