Molecule SMILES: C#CC(=N)NC(=N)CO
Rotational constants A, B, C (GHz): 4.29583, 0.81498, 0.68796
Dipole moment mu (Debye): 5.6333
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1544.5289
Zero-point vibrational energy (Hartree): 0.123249
Internal energy at 0 K (Hartree): -434.039615
Internal energy at 298.15 K (Hartree): -434.030214
Enthalpy at 298.15 K (Hartree): -434.02927
Free energy at 298.15 K (Hartree): -434.074442
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1561.042844138
Atomization energy at 298.15 K (kcal/mol): -1569.363613478
Atomization enthalpy at 298.15 K (kcal/mol): -1578.253533481
Atomization free energy at 298.15 K (kcal/mol): -1452.7743238051