Molecule SMILES: CC1=COC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.63703, 0.97474, 0.88418
Dipole moment mu (Debye): 2.014
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1308.2291
Zero-point vibrational energy (Hartree): 0.124337
Internal energy at 0 K (Hartree): -437.899136
Internal energy at 298.15 K (Hartree): -437.891114
Enthalpy at 298.15 K (Hartree): -437.890169
Free energy at 298.15 K (Hartree): -437.932396
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1633.766117166
Atomization energy at 298.15 K (kcal/mol): -1642.952848926
Atomization enthalpy at 298.15 K (kcal/mol): -1651.84214142
Atomization free energy at 298.15 K (kcal/mol): -1524.874480396