Molecule SMILES: CC(C)OCC(=NO)C
Rotational constants A, B, C (GHz): 3.83653, 0.66024, 0.64741
Dipole moment mu (Debye): 1.0888
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1851.7741
Zero-point vibrational energy (Hartree): 0.189792
Internal energy at 0 K (Hartree): -441.447974
Internal energy at 298.15 K (Hartree): -441.436507
Enthalpy at 298.15 K (Hartree): -441.435562
Free energy at 298.15 K (Hartree): -441.486232
Heat capacity at 298.15 K (cal/mol K): 40.156
Atomization energy at 0 K (kcal/mol): -1977.1390419661
Atomization energy at 298.15 K (kcal/mol): -1989.495321685
Atomization enthalpy at 298.15 K (kcal/mol): -2001.942590209
Atomization free energy at 298.15 K (kcal/mol): -1831.270809862