Molecule SMILES: CC12NC1CC1OC21
Rotational constants A, B, C (GHz): 3.54693, 2.17273, 1.78785
Dipole moment mu (Debye): 3.2674
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 800.5444
Zero-point vibrational energy (Hartree): 0.143229
Internal energy at 0 K (Hartree): -363.824082
Internal energy at 298.15 K (Hartree): -363.817376
Enthalpy at 298.15 K (Hartree): -363.816431
Free energy at 298.15 K (Hartree): -363.854488
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1626.850340477
Atomization energy at 298.15 K (kcal/mol): -1637.7514268251
Atomization enthalpy at 298.15 K (kcal/mol): -1647.234342833
Atomization free energy at 298.15 K (kcal/mol): -1512.179973326