Molecule SMILES: C#CC#CC(=NO)C#C
Rotational constants A, B, C (GHz): 2.56893, 0.91564, 0.67504
Dipole moment mu (Debye): 0.536
Isotropic polarizability alpha (Bohr^3): 94.77
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1531.3966
Zero-point vibrational energy (Hartree): 0.073555
Internal energy at 0 K (Hartree): -398.210974
Internal energy at 298.15 K (Hartree): -398.201866
Enthalpy at 298.15 K (Hartree): -398.200922
Free energy at 298.15 K (Hartree): -398.245286
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1339.299361299
Atomization energy at 298.15 K (kcal/mol): -1344.251034818
Atomization enthalpy at 298.15 K (kcal/mol): -1350.768970801
Atomization free energy at 298.15 K (kcal/mol): -1258.065811213