Molecule SMILES: CCCC(O)C(C)=NO
Rotational constants A, B, C (GHz): 3.0709, 0.71866, 0.67935
Dipole moment mu (Debye): 1.6643
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1785.9065
Zero-point vibrational energy (Hartree): 0.190383
Internal energy at 0 K (Hartree): -441.451698
Internal energy at 298.15 K (Hartree): -441.440203
Enthalpy at 298.15 K (Hartree): -441.439259
Free energy at 298.15 K (Hartree): -441.489146
Heat capacity at 298.15 K (cal/mol K): 40.601
Atomization energy at 0 K (kcal/mol): -1979.4758854821
Atomization energy at 298.15 K (kcal/mol): -1991.814594949
Atomization enthalpy at 298.15 K (kcal/mol): -2004.262490982
Atomization free energy at 298.15 K (kcal/mol): -1833.0993710881