Molecule SMILES: CC(CC1CCO1)=NO
Rotational constants A, B, C (GHz): 3.69834, 0.82479, 0.78083
Dipole moment mu (Debye): 1.973
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1537.1834
Zero-point vibrational energy (Hartree): 0.16877
Internal energy at 0 K (Hartree): -440.228652
Internal energy at 298.15 K (Hartree): -440.218649
Enthalpy at 298.15 K (Hartree): -440.217704
Free energy at 298.15 K (Hartree): -440.265513
Heat capacity at 298.15 K (cal/mol K): 35.084
Atomization energy at 0 K (kcal/mol): -1839.8551329821
Atomization energy at 298.15 K (kcal/mol): -1851.3529803891
Atomization enthalpy at 298.15 K (kcal/mol): -1862.6142569031
Atomization free energy at 298.15 K (kcal/mol): -1706.4812325771