Molecule SMILES: C(=O)C#CC(=O)NC=N
Rotational constants A, B, C (GHz): 6.30031, 0.60156, 0.55762
Dipole moment mu (Debye): 4.2633
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1838.9535
Zero-point vibrational energy (Hartree): 0.08718
Internal energy at 0 K (Hartree): -452.734014
Internal energy at 298.15 K (Hartree): -452.724583
Enthalpy at 298.15 K (Hartree): -452.723639
Free energy at 298.15 K (Hartree): -452.770607
Heat capacity at 298.15 K (cal/mol K): 30.436
Atomization energy at 0 K (kcal/mol): -1381.889024638
Atomization energy at 298.15 K (kcal/mol): -1387.525310476
Atomization enthalpy at 298.15 K (kcal/mol): -1394.636242464
Atomization free energy at 298.15 K (kcal/mol): -1294.837211104