Molecule SMILES: CCCC(C)C(C)=NO
Rotational constants A, B, C (GHz): 2.99103, 0.74548, 0.66225
Dipole moment mu (Debye): 0.632
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1815.7309
Zero-point vibrational energy (Hartree): 0.214147
Internal energy at 0 K (Hartree): -405.52643
Internal energy at 298.15 K (Hartree): -405.514806
Enthalpy at 298.15 K (Hartree): -405.513862
Free energy at 298.15 K (Hartree): -405.563867
Heat capacity at 298.15 K (cal/mol K): 41.688
Atomization energy at 0 K (kcal/mol): -2162.7041209191
Atomization energy at 298.15 K (kcal/mol): -2176.7396147221
Atomization enthalpy at 298.15 K (kcal/mol): -2190.373502765
Atomization free energy at 298.15 K (kcal/mol): -2003.2057658261