Molecule SMILES: C(C#N)N(CC#N)C=O
Rotational constants A, B, C (GHz): 1.7412, 1.39186, 0.87719
Dipole moment mu (Debye): 2.2613
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1267.7957
Zero-point vibrational energy (Hartree): 0.100178
Internal energy at 0 K (Hartree): -432.901427
Internal energy at 298.15 K (Hartree): -432.892416
Enthalpy at 298.15 K (Hartree): -432.891472
Free energy at 298.15 K (Hartree): -432.93678
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1474.67125036
Atomization energy at 298.15 K (kcal/mol): -1481.459642722
Atomization enthalpy at 298.15 K (kcal/mol): -1489.163570715
Atomization free energy at 298.15 K (kcal/mol): -1380.103761533