Molecule SMILES: CC(OC=N)C#N
Rotational constants A, B, C (GHz): 4.21935, 1.83705, 1.3474
Dipole moment mu (Debye): 3.401
Isotropic polarizability alpha (Bohr^3): 56.98
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 856.4029
Zero-point vibrational energy (Hartree): 0.100392
Internal energy at 0 K (Hartree): -340.64124
Internal energy at 298.15 K (Hartree): -340.633541
Enthalpy at 298.15 K (Hartree): -340.632597
Free energy at 298.15 K (Hartree): -340.673819
Heat capacity at 298.15 K (cal/mol K): 25.702
Atomization energy at 0 K (kcal/mol): -1267.701839417
Atomization energy at 298.15 K (kcal/mol): -1274.424343334
Atomization enthalpy at 298.15 K (kcal/mol): -1281.53653034
Atomization free energy at 298.15 K (kcal/mol): -1183.270503467