Molecule SMILES: N=C1CC(O1)C#CC=O
Rotational constants A, B, C (GHz): 6.34917, 0.62181, 0.61281
Dipole moment mu (Debye): 1.4032
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0768
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1738.66
Zero-point vibrational energy (Hartree): 0.099266
Internal energy at 0 K (Hartree): -436.653576
Internal energy at 298.15 K (Hartree): -436.644988
Enthalpy at 298.15 K (Hartree): -436.644044
Free energy at 298.15 K (Hartree): -436.688596
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1480.01762704
Atomization energy at 298.15 K (kcal/mol): -1487.072083218
Atomization enthalpy at 298.15 K (kcal/mol): -1494.776011211
Atomization free energy at 298.15 K (kcal/mol): -1385.601367882