Molecule SMILES: N=C1OC(C#C)C11CO1
Rotational constants A, B, C (GHz): 2.54114, 1.50914, 1.08628
Dipole moment mu (Debye): 2.7546
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1081.3575
Zero-point vibrational energy (Hartree): 0.098883
Internal energy at 0 K (Hartree): -436.611927
Internal energy at 298.15 K (Hartree): -436.603942
Enthalpy at 298.15 K (Hartree): -436.602998
Free energy at 298.15 K (Hartree): -436.644721
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -1453.882504699
Atomization energy at 298.15 K (kcal/mol): -1461.315348804
Atomization enthalpy at 298.15 K (kcal/mol): -1469.019276797
Atomization free energy at 298.15 K (kcal/mol): -1358.069410507