Molecule SMILES: CNC(=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.83879, 1.63893, 1.10202
Dipole moment mu (Debye): 0.9774
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1064.3945
Zero-point vibrational energy (Hartree): 0.129517
Internal energy at 0 K (Hartree): -379.97498
Internal energy at 298.15 K (Hartree): -379.965721
Enthalpy at 298.15 K (Hartree): -379.964776
Free energy at 298.15 K (Hartree): -380.010229
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1572.936022215
Atomization energy at 298.15 K (kcal/mol): -1581.345897833
Atomization enthalpy at 298.15 K (kcal/mol): -1590.235817836
Atomization free energy at 298.15 K (kcal/mol): -1467.682055118