Molecule SMILES: CC12COC3CN1C23
Rotational constants A, B, C (GHz): 3.65273, 2.41316, 1.85623
Dipole moment mu (Debye): 0.6312
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 764.6077
Zero-point vibrational energy (Hartree): 0.143791
Internal energy at 0 K (Hartree): -363.817253
Internal energy at 298.15 K (Hartree): -363.810805
Enthalpy at 298.15 K (Hartree): -363.80986
Free energy at 298.15 K (Hartree): -363.847382
Heat capacity at 298.15 K (cal/mol K): 25.985
Atomization energy at 0 K (kcal/mol): -1622.565081516
Atomization energy at 298.15 K (kcal/mol): -1633.628065186
Atomization enthalpy at 298.15 K (kcal/mol): -1643.110981194
Atomization free energy at 298.15 K (kcal/mol): -1507.720894372