Molecule SMILES: C#CC(=O)C(=N)NC=N
Rotational constants A, B, C (GHz): 4.5702, 0.88057, 0.73831
Dipole moment mu (Debye): 3.4426
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.1033
HOMO-LUMO gap (Hartree): 0.1436
Electronic spatial extent r2 (Bohr^2): 1431.0873
Zero-point vibrational energy (Hartree): 0.099893
Internal energy at 0 K (Hartree): -432.851902
Internal energy at 298.15 K (Hartree): -432.842912
Enthalpy at 298.15 K (Hartree): -432.841968
Free energy at 298.15 K (Hartree): -432.886315
Heat capacity at 298.15 K (cal/mol K): 31.572
Atomization energy at 0 K (kcal/mol): -1443.593867135
Atomization energy at 298.15 K (kcal/mol): -1450.395437186
Atomization enthalpy at 298.15 K (kcal/mol): -1458.099365179
Atomization free energy at 298.15 K (kcal/mol): -1348.436519848