Molecule SMILES: CC1(N)C(NC1=N)C#N
Rotational constants A, B, C (GHz): 2.38539, 1.41854, 1.2049
Dipole moment mu (Debye): 2.8861
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1100.1737
Zero-point vibrational energy (Hartree): 0.135862
Internal energy at 0 K (Hartree): -414.188904
Internal energy at 298.15 K (Hartree): -414.179671
Enthalpy at 298.15 K (Hartree): -414.178727
Free energy at 298.15 K (Hartree): -414.222632
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -1642.452096744
Atomization energy at 298.15 K (kcal/mol): -1651.76684034
Atomization enthalpy at 298.15 K (kcal/mol): -1661.249756348
Atomization free energy at 298.15 K (kcal/mol): -1526.756379887