Molecule SMILES: CC1(O)COC1C1CN1
Rotational constants A, B, C (GHz): 2.94672, 1.22877, 1.12134
Dipole moment mu (Debye): 2.2244
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1182.0206
Zero-point vibrational energy (Hartree): 0.170122
Internal energy at 0 K (Hartree): -440.235582
Internal energy at 298.15 K (Hartree): -440.226401
Enthalpy at 298.15 K (Hartree): -440.225457
Free energy at 298.15 K (Hartree): -440.269593
Heat capacity at 298.15 K (cal/mol K): 34.404
Atomization energy at 0 K (kcal/mol): -1844.2037703521
Atomization energy at 298.15 K (kcal/mol): -1856.217430157
Atomization enthalpy at 298.15 K (kcal/mol): -1867.47933418
Atomization free energy at 298.15 K (kcal/mol): -1709.041469297