Molecule SMILES: CNC(C)C(O)C#N
Rotational constants A, B, C (GHz): 2.40737, 1.7268, 1.28705
Dipole moment mu (Debye): 4.8427
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1027.0181
Zero-point vibrational energy (Hartree): 0.153183
Internal energy at 0 K (Hartree): -381.122537
Internal energy at 298.15 K (Hartree): -381.113329
Enthalpy at 298.15 K (Hartree): -381.112385
Free energy at 298.15 K (Hartree): -381.156347
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1665.1867478141
Atomization energy at 298.15 K (kcal/mol): -1675.4057318791
Atomization enthalpy at 298.15 K (kcal/mol): -1685.482271401
Atomization free energy at 298.15 K (kcal/mol): -1545.658833494