Molecule SMILES: CC(=NO)CC#CC#C
Rotational constants A, B, C (GHz): 4.50856, 0.60249, 0.5894
Dipole moment mu (Debye): 0.762
Isotropic polarizability alpha (Bohr^3): 90.9
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1858.6098
Zero-point vibrational energy (Hartree): 0.120261
Internal energy at 0 K (Hartree): -400.658762
Internal energy at 298.15 K (Hartree): -400.648591
Enthalpy at 298.15 K (Hartree): -400.647647
Free energy at 298.15 K (Hartree): -400.695217
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -1619.6051215631
Atomization energy at 298.15 K (kcal/mol): -1627.4439639911
Atomization enthalpy at 298.15 K (kcal/mol): -1636.333883994
Atomization free energy at 298.15 K (kcal/mol): -1512.9743997201