Molecule SMILES: COC(C)CC(C)=NO
Rotational constants A, B, C (GHz): 2.66934, 0.86699, 0.76219
Dipole moment mu (Debye): 1.2716
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1606.5308
Zero-point vibrational energy (Hartree): 0.190088
Internal energy at 0 K (Hartree): -441.444833
Internal energy at 298.15 K (Hartree): -441.433329
Enthalpy at 298.15 K (Hartree): -441.432385
Free energy at 298.15 K (Hartree): -441.483019
Heat capacity at 298.15 K (cal/mol K): 40.129
Atomization energy at 0 K (kcal/mol): -1975.1680361971
Atomization energy at 298.15 K (kcal/mol): -1987.5010980831
Atomization enthalpy at 298.15 K (kcal/mol): -1999.948994116
Atomization free energy at 298.15 K (kcal/mol): -1829.2546234451