Molecule SMILES: CC#CC#CC(=NO)C
Rotational constants A, B, C (GHz): 7.59816, 0.48444, 0.458
Dipole moment mu (Debye): 1.0151
Isotropic polarizability alpha (Bohr^3): 106.72
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 2322.4754
Zero-point vibrational energy (Hartree): 0.120573
Internal energy at 0 K (Hartree): -400.673965
Internal energy at 298.15 K (Hartree): -400.663355
Enthalpy at 298.15 K (Hartree): -400.66241
Free energy at 298.15 K (Hartree): -400.711975
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -1629.1451408901
Atomization energy at 298.15 K (kcal/mol): -1636.7085068671
Atomization enthalpy at 298.15 K (kcal/mol): -1645.597799361
Atomization free energy at 298.15 K (kcal/mol): -1523.4901955421