Molecule SMILES: COC(C)(C#N)C(N)=N
Rotational constants A, B, C (GHz): 2.03471, 1.39371, 1.27593
Dipole moment mu (Debye): 4.2369
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1141.5301
Zero-point vibrational energy (Hartree): 0.145551
Internal energy at 0 K (Hartree): -435.27349
Internal energy at 298.15 K (Hartree): -435.263278
Enthalpy at 298.15 K (Hartree): -435.262333
Free energy at 298.15 K (Hartree): -435.308563
Heat capacity at 298.15 K (cal/mol K): 36.92
Atomization energy at 0 K (kcal/mol): -1707.458891599
Atomization energy at 298.15 K (kcal/mol): -1717.0478566281
Atomization enthalpy at 298.15 K (kcal/mol): -1727.123141132
Atomization free energy at 298.15 K (kcal/mol): -1585.973776708