Molecule SMILES: C(=O)C#CC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.23007, 0.73067, 0.63962
Dipole moment mu (Debye): 4.6912
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0943
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1628.9326
Zero-point vibrational energy (Hartree): 0.086703
Internal energy at 0 K (Hartree): -452.73361
Internal energy at 298.15 K (Hartree): -452.724131
Enthalpy at 298.15 K (Hartree): -452.723187
Free energy at 298.15 K (Hartree): -452.769306
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1381.635511002
Atomization energy at 298.15 K (kcal/mol): -1387.241676408
Atomization enthalpy at 298.15 K (kcal/mol): -1394.352608396
Atomization free energy at 298.15 K (kcal/mol): -1294.020821895