Molecule SMILES: CCNC(=NC)C#N
Rotational constants A, B, C (GHz): 3.35485, 1.21641, 0.90901
Dipole moment mu (Debye): 3.0827
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1270.1302
Zero-point vibrational energy (Hartree): 0.140786
Internal energy at 0 K (Hartree): -360.059701
Internal energy at 298.15 K (Hartree): -360.050128
Enthalpy at 298.15 K (Hartree): -360.049184
Free energy at 298.15 K (Hartree): -360.094483
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1613.828273709
Atomization energy at 298.15 K (kcal/mol): -1622.929664245
Atomization enthalpy at 298.15 K (kcal/mol): -1632.413207762
Atomization free energy at 298.15 K (kcal/mol): -1501.543695776