Molecule SMILES: CNC(C#N)C1OC1C
Rotational constants A, B, C (GHz): 2.50549, 1.18664, 0.89843
Dipole moment mu (Debye): 3.798
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1329.927
Zero-point vibrational energy (Hartree): 0.158043
Internal energy at 0 K (Hartree): -419.18646
Internal energy at 298.15 K (Hartree): -419.176631
Enthalpy at 298.15 K (Hartree): -419.175686
Free energy at 298.15 K (Hartree): -419.221479
Heat capacity at 298.15 K (cal/mol K): 35.048
Atomization energy at 0 K (kcal/mol): -1801.450954673
Atomization energy at 298.15 K (kcal/mol): -1812.169435902
Atomization enthalpy at 298.15 K (kcal/mol): -1822.837716411
Atomization free energy at 298.15 K (kcal/mol): -1673.554580329