Molecule SMILES: C(C#N)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.65112, 1.66407, 1.12204
Dipole moment mu (Debye): 2.9377
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 986.9864
Zero-point vibrational energy (Hartree): 0.082818
Internal energy at 0 K (Hartree): -414.70708
Internal energy at 298.15 K (Hartree): -414.699216
Enthalpy at 298.15 K (Hartree): -414.698272
Free energy at 298.15 K (Hartree): -414.740646
Heat capacity at 298.15 K (cal/mol K): 26.024
Atomization energy at 0 K (kcal/mol): -1268.8357481801
Atomization energy at 298.15 K (kcal/mol): -1274.566160368
Atomization enthalpy at 298.15 K (kcal/mol): -1281.08472386
Atomization free energy at 298.15 K (kcal/mol): -1189.011583308