Molecule SMILES: COC(C)=NC1CC1O
Rotational constants A, B, C (GHz): 2.63614, 1.0426, 0.81592
Dipole moment mu (Debye): 2.6102
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1444.6973
Zero-point vibrational energy (Hartree): 0.168353
Internal energy at 0 K (Hartree): -440.270966
Internal energy at 298.15 K (Hartree): -440.260809
Enthalpy at 298.15 K (Hartree): -440.259865
Free energy at 298.15 K (Hartree): -440.307056
Heat capacity at 298.15 K (cal/mol K): 36.416
Atomization energy at 0 K (kcal/mol): -1866.407548808
Atomization energy at 298.15 K (kcal/mol): -1877.8087598291
Atomization enthalpy at 298.15 K (kcal/mol): -1889.070663852
Atomization free energy at 298.15 K (kcal/mol): -1732.549838964