Molecule SMILES: CNC(C)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.02438, 1.49989, 1.12213
Dipole moment mu (Debye): 6.0073
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1163.4755
Zero-point vibrational energy (Hartree): 0.146648
Internal energy at 0 K (Hartree): -435.302265
Internal energy at 298.15 K (Hartree): -435.29215
Enthalpy at 298.15 K (Hartree): -435.291206
Free energy at 298.15 K (Hartree): -435.337116
Heat capacity at 298.15 K (cal/mol K): 36.566
Atomization energy at 0 K (kcal/mol): -1725.515463074
Atomization energy at 298.15 K (kcal/mol): -1735.165296476
Atomization enthalpy at 298.15 K (kcal/mol): -1745.241208489
Atomization free energy at 298.15 K (kcal/mol): -1603.891041185