Molecule SMILES: C#CC(=NO)CNC=O
Rotational constants A, B, C (GHz): 3.11177, 0.94356, 0.77684
Dipole moment mu (Debye): 3.3806
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1405.0579
Zero-point vibrational energy (Hartree): 0.110126
Internal energy at 0 K (Hartree): -453.888135
Internal energy at 298.15 K (Hartree): -453.878556
Enthalpy at 298.15 K (Hartree): -453.877612
Free energy at 298.15 K (Hartree): -453.923829
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1478.258719313
Atomization energy at 298.15 K (kcal/mol): -1485.579239307
Atomization enthalpy at 298.15 K (kcal/mol): -1493.876163305
Atomization free energy at 298.15 K (kcal/mol): -1377.271813416