Molecule SMILES: CN=CN(C)C(=N)C#N
Rotational constants A, B, C (GHz): 4.15318, 0.88088, 0.73334
Dipole moment mu (Debye): 1.9413
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1498.9868
Zero-point vibrational energy (Hartree): 0.134916
Internal energy at 0 K (Hartree): -414.200532
Internal energy at 298.15 K (Hartree): -414.19059
Enthalpy at 298.15 K (Hartree): -414.189646
Free energy at 298.15 K (Hartree): -414.236195
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1649.748771396
Atomization energy at 298.15 K (kcal/mol): -1658.618611111
Atomization enthalpy at 298.15 K (kcal/mol): -1668.101527119
Atomization free energy at 298.15 K (kcal/mol): -1535.267284454