Molecule SMILES: CCC(C)CC(C)=NO
Rotational constants A, B, C (GHz): 3.69388, 0.69391, 0.66214
Dipole moment mu (Debye): 0.6878
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1826.7257
Zero-point vibrational energy (Hartree): 0.213845
Internal energy at 0 K (Hartree): -405.527743
Internal energy at 298.15 K (Hartree): -405.516027
Enthalpy at 298.15 K (Hartree): -405.515083
Free energy at 298.15 K (Hartree): -405.565663
Heat capacity at 298.15 K (cal/mol K): 41.729
Atomization energy at 0 K (kcal/mol): -2163.5280402361
Atomization energy at 298.15 K (kcal/mol): -2177.5058032111
Atomization enthalpy at 298.15 K (kcal/mol): -2191.139691254
Atomization free energy at 298.15 K (kcal/mol): -2004.3327719901