Molecule SMILES: CNC(C)(CO)C#N
Rotational constants A, B, C (GHz): 2.64748, 1.65776, 1.33495
Dipole moment mu (Debye): 3.444
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1009.214
Zero-point vibrational energy (Hartree): 0.152159
Internal energy at 0 K (Hartree): -381.11767
Internal energy at 298.15 K (Hartree): -381.108099
Enthalpy at 298.15 K (Hartree): -381.107155
Free energy at 298.15 K (Hartree): -381.151556
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1662.132661511
Atomization energy at 298.15 K (kcal/mol): -1672.123859809
Atomization enthalpy at 298.15 K (kcal/mol): -1682.200399331
Atomization free energy at 298.15 K (kcal/mol): -1542.652437875