Molecule SMILES: CC(C)C(O)C(C)=NO
Rotational constants A, B, C (GHz): 2.53564, 1.00109, 0.86509
Dipole moment mu (Debye): 1.7213
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1459.6339
Zero-point vibrational energy (Hartree): 0.189849
Internal energy at 0 K (Hartree): -441.452281
Internal energy at 298.15 K (Hartree): -441.44077
Enthalpy at 298.15 K (Hartree): -441.439826
Free energy at 298.15 K (Hartree): -441.48916
Heat capacity at 298.15 K (cal/mol K): 41.303
Atomization energy at 0 K (kcal/mol): -1979.8417232291
Atomization energy at 298.15 K (kcal/mol): -1992.170392552
Atomization enthalpy at 298.15 K (kcal/mol): -2004.618288585
Atomization free energy at 298.15 K (kcal/mol): -1833.1081562141