Molecule SMILES: CC(O)C1CC(C1)=NO
Rotational constants A, B, C (GHz): 4.17584, 0.79038, 0.69167
Dipole moment mu (Debye): 1.7114
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1612.9043
Zero-point vibrational energy (Hartree): 0.168376
Internal energy at 0 K (Hartree): -440.233355
Internal energy at 298.15 K (Hartree): -440.223434
Enthalpy at 298.15 K (Hartree): -440.22249
Free energy at 298.15 K (Hartree): -440.268683
Heat capacity at 298.15 K (cal/mol K): 36.643
Atomization energy at 0 K (kcal/mol): -1842.8063078091
Atomization energy at 298.15 K (kcal/mol): -1854.355610954
Atomization enthalpy at 298.15 K (kcal/mol): -1865.617514977
Atomization free energy at 298.15 K (kcal/mol): -1708.4704361071