Molecule SMILES: CC(C)(C)N=C(C#N)N
Rotational constants A, B, C (GHz): 2.94109, 0.98552, 0.88616
Dipole moment mu (Debye): 4.9869
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1402.9671
Zero-point vibrational energy (Hartree): 0.168091
Internal energy at 0 K (Hartree): -399.348288
Internal energy at 298.15 K (Hartree): -399.337581
Enthalpy at 298.15 K (Hartree): -399.336636
Free energy at 298.15 K (Hartree): -399.383501
Heat capacity at 298.15 K (cal/mol K): 39.497
Atomization energy at 0 K (kcal/mol): -1890.7285426301
Atomization energy at 298.15 K (kcal/mol): -1901.7846237011
Atomization enthalpy at 298.15 K (kcal/mol): -1913.045900215
Atomization free energy at 298.15 K (kcal/mol): -1756.2163408991