Molecule SMILES: C#CC(=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.16021, 0.96598, 0.78395
Dipole moment mu (Debye): 2.136
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.1486
Electronic spatial extent r2 (Bohr^2): 1346.5105
Zero-point vibrational energy (Hartree): 0.087182
Internal energy at 0 K (Hartree): -452.739434
Internal energy at 298.15 K (Hartree): -452.730448
Enthalpy at 298.15 K (Hartree): -452.729504
Free energy at 298.15 K (Hartree): -452.774092
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1385.290123418
Atomization energy at 298.15 K (kcal/mol): -1391.205650761
Atomization enthalpy at 298.15 K (kcal/mol): -1398.316582749
Atomization free energy at 298.15 K (kcal/mol): -1297.024079969