Molecule SMILES: CC1N=C(N)NC1C#N
Rotational constants A, B, C (GHz): 2.49704, 1.42836, 1.06902
Dipole moment mu (Debye): 4.0122
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1145.195
Zero-point vibrational energy (Hartree): 0.137966
Internal energy at 0 K (Hartree): -414.22451
Internal energy at 298.15 K (Hartree): -414.215897
Enthalpy at 298.15 K (Hartree): -414.214952
Free energy at 298.15 K (Hartree): -414.257874
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1664.795182198
Atomization energy at 298.15 K (kcal/mol): -1674.498981374
Atomization enthalpy at 298.15 K (kcal/mol): -1683.981269873
Atomization free energy at 298.15 K (kcal/mol): -1548.871052065