Molecule SMILES: CC(=NO)C#CC(=O)N
Rotational constants A, B, C (GHz): 4.67219, 0.62834, 0.55575
Dipole moment mu (Debye): 3.5669
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1868.7284
Zero-point vibrational energy (Hartree): 0.109389
Internal energy at 0 K (Hartree): -453.909527
Internal energy at 298.15 K (Hartree): -453.899007
Enthalpy at 298.15 K (Hartree): -453.898063
Free energy at 298.15 K (Hartree): -453.947353
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1491.6823918411
Atomization energy at 298.15 K (kcal/mol): -1498.412425866
Atomization enthalpy at 298.15 K (kcal/mol): -1506.709349864
Atomization free energy at 298.15 K (kcal/mol): -1392.033335132