Molecule SMILES: CNC(C#N)C(C)O
Rotational constants A, B, C (GHz): 2.46735, 1.69082, 1.0667
Dipole moment mu (Debye): 4.1884
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1113.865
Zero-point vibrational energy (Hartree): 0.152253
Internal energy at 0 K (Hartree): -381.121234
Internal energy at 298.15 K (Hartree): -381.111581
Enthalpy at 298.15 K (Hartree): -381.110637
Free energy at 298.15 K (Hartree): -381.155643
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1664.369103587
Atomization energy at 298.15 K (kcal/mol): -1674.308846147
Atomization enthalpy at 298.15 K (kcal/mol): -1684.385385669
Atomization free energy at 298.15 K (kcal/mol): -1545.217067158