Molecule SMILES: CC1COC(C)=NC1C
Rotational constants A, B, C (GHz): 2.33562, 1.46536, 1.10979
Dipole moment mu (Debye): 1.6253
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1221.1846
Zero-point vibrational energy (Hartree): 0.194145
Internal energy at 0 K (Hartree): -404.384455
Internal energy at 298.15 K (Hartree): -404.374906
Enthalpy at 298.15 K (Hartree): -404.373962
Free energy at 298.15 K (Hartree): -404.418394
Heat capacity at 298.15 K (cal/mol K): 36.043
Atomization energy at 0 K (kcal/mol): -2073.9561505581
Atomization energy at 298.15 K (kcal/mol): -2087.516620048
Atomization enthalpy at 298.15 K (kcal/mol): -2099.964516081
Atomization free energy at 298.15 K (kcal/mol): -1925.633730755