Molecule SMILES: CC(=NO)CCCCO
Rotational constants A, B, C (GHz): 5.2329, 0.48266, 0.46788
Dipole moment mu (Debye): 1.5984
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 2326.4877
Zero-point vibrational energy (Hartree): 0.190842
Internal energy at 0 K (Hartree): -441.448186
Internal energy at 298.15 K (Hartree): -441.436629
Enthalpy at 298.15 K (Hartree): -441.435685
Free energy at 298.15 K (Hartree): -441.486797
Heat capacity at 298.15 K (cal/mol K): 39.81
Atomization energy at 0 K (kcal/mol): -1977.2720738741
Atomization energy at 298.15 K (kcal/mol): -1989.5718777831
Atomization enthalpy at 298.15 K (kcal/mol): -2002.019773816
Atomization free energy at 298.15 K (kcal/mol): -1831.6253524471