Molecule SMILES: CCC(CC(C)O)=NO
Rotational constants A, B, C (GHz): 2.50982, 0.87001, 0.77621
Dipole moment mu (Debye): 1.4629
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1594.6475
Zero-point vibrational energy (Hartree): 0.191053
Internal energy at 0 K (Hartree): -441.450399
Internal energy at 298.15 K (Hartree): -441.439234
Enthalpy at 298.15 K (Hartree): -441.438289
Free energy at 298.15 K (Hartree): -441.487323
Heat capacity at 298.15 K (cal/mol K): 40.266
Atomization energy at 0 K (kcal/mol): -1978.6607512911
Atomization energy at 298.15 K (kcal/mol): -1991.2065387281
Atomization enthalpy at 298.15 K (kcal/mol): -2003.653807252
Atomization free energy at 298.15 K (kcal/mol): -1831.9554221811