Molecule SMILES: C#CC(=N)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.74333, 1.36613, 0.94076
Dipole moment mu (Debye): 2.5934
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1171.7892
Zero-point vibrational energy (Hartree): 0.099431
Internal energy at 0 K (Hartree): -432.849196
Internal energy at 298.15 K (Hartree): -432.840241
Enthalpy at 298.15 K (Hartree): -432.839296
Free energy at 298.15 K (Hartree): -432.883654
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1441.895827781
Atomization energy at 298.15 K (kcal/mol): -1448.719360647
Atomization enthalpy at 298.15 K (kcal/mol): -1456.422661131
Atomization free energy at 298.15 K (kcal/mol): -1346.766718399