Molecule SMILES: C#CC(=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 4.178, 0.95454, 0.77702
Dipole moment mu (Debye): 3.9909
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.1084
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1341.7761
Zero-point vibrational energy (Hartree): 0.087208
Internal energy at 0 K (Hartree): -452.741386
Internal energy at 298.15 K (Hartree): -452.732544
Enthalpy at 298.15 K (Hartree): -452.7316
Free energy at 298.15 K (Hartree): -452.77591
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1386.515020986
Atomization energy at 298.15 K (kcal/mol): -1392.520909625
Atomization enthalpy at 298.15 K (kcal/mol): -1399.631841613
Atomization free energy at 298.15 K (kcal/mol): -1298.164891331