Molecule SMILES: CC(=NO)C1CC(O)C1
Rotational constants A, B, C (GHz): 2.56243, 1.2344, 0.97885
Dipole moment mu (Debye): 2.3204
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1269.2765
Zero-point vibrational energy (Hartree): 0.169334
Internal energy at 0 K (Hartree): -440.235534
Internal energy at 298.15 K (Hartree): -440.225906
Enthalpy at 298.15 K (Hartree): -440.224961
Free energy at 298.15 K (Hartree): -440.270872
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -1844.17364992
Atomization energy at 298.15 K (kcal/mol): -1855.906813202
Atomization enthalpy at 298.15 K (kcal/mol): -1867.168089716
Atomization free energy at 298.15 K (kcal/mol): -1709.844053308