Molecule SMILES: CCNC(=N)C#N
Rotational constants A, B, C (GHz): 6.18346, 1.41985, 1.17311
Dipole moment mu (Debye): 3.3126
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 971.1904
Zero-point vibrational energy (Hartree): 0.113279
Internal energy at 0 K (Hartree): -320.776082
Internal energy at 298.15 K (Hartree): -320.768059
Enthalpy at 298.15 K (Hartree): -320.767115
Free energy at 298.15 K (Hartree): -320.808925
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1340.0454695
Atomization energy at 298.15 K (kcal/mol): -1347.453213245
Atomization enthalpy at 298.15 K (kcal/mol): -1355.158396256
Atomization free energy at 298.15 K (kcal/mol): -1249.042231793