Molecule SMILES: CC#CC(=NO)CC#C
Rotational constants A, B, C (GHz): 1.85606, 1.16638, 0.72261
Dipole moment mu (Debye): 0.6435
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1516.9039
Zero-point vibrational energy (Hartree): 0.119622
Internal energy at 0 K (Hartree): -400.649036
Internal energy at 298.15 K (Hartree): -400.638528
Enthalpy at 298.15 K (Hartree): -400.637584
Free energy at 298.15 K (Hartree): -400.687157
Heat capacity at 298.15 K (cal/mol K): 35.945
Atomization energy at 0 K (kcal/mol): -1613.5019690291
Atomization energy at 298.15 K (kcal/mol): -1621.1293409241
Atomization enthalpy at 298.15 K (kcal/mol): -1630.019260927
Atomization free energy at 298.15 K (kcal/mol): -1507.9166771801