Molecule SMILES: CC(C#C)C(=NO)C#C
Rotational constants A, B, C (GHz): 2.11358, 1.32451, 0.93098
Dipole moment mu (Debye): 0.3869
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1269.3304
Zero-point vibrational energy (Hartree): 0.119722
Internal energy at 0 K (Hartree): -400.636275
Internal energy at 298.15 K (Hartree): -400.626287
Enthalpy at 298.15 K (Hartree): -400.625342
Free energy at 298.15 K (Hartree): -400.671375
Heat capacity at 298.15 K (cal/mol K): 36.283
Atomization energy at 0 K (kcal/mol): -1605.49432668
Atomization energy at 298.15 K (kcal/mol): -1613.4480032551
Atomization enthalpy at 298.15 K (kcal/mol): -1622.337295749
Atomization free energy at 298.15 K (kcal/mol): -1498.0133301421