Molecule SMILES: COC(=N)C(CN)C#N
Rotational constants A, B, C (GHz): 2.48344, 1.11622, 0.814
Dipole moment mu (Debye): 3.7683
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1402.1111
Zero-point vibrational energy (Hartree): 0.147212
Internal energy at 0 K (Hartree): -435.275175
Internal energy at 298.15 K (Hartree): -435.265002
Enthalpy at 298.15 K (Hartree): -435.264058
Free energy at 298.15 K (Hartree): -435.311106
Heat capacity at 298.15 K (cal/mol K): 35.196
Atomization energy at 0 K (kcal/mol): -1708.516244264
Atomization energy at 298.15 K (kcal/mol): -1718.129682144
Atomization enthalpy at 298.15 K (kcal/mol): -1728.205594157
Atomization free energy at 298.15 K (kcal/mol): -1587.5695320951