Molecule SMILES: COC(C)COC=N
Rotational constants A, B, C (GHz): 3.06739, 1.28035, 1.09299
Dipole moment mu (Debye): 3.9289
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1171.3474
Zero-point vibrational energy (Hartree): 0.163234
Internal energy at 0 K (Hartree): -402.185892
Internal energy at 298.15 K (Hartree): -402.176225
Enthalpy at 298.15 K (Hartree): -402.175281
Free energy at 298.15 K (Hartree): -402.221145
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -1716.8708990901
Atomization energy at 298.15 K (kcal/mol): -1727.690409268
Atomization enthalpy at 298.15 K (kcal/mol): -1738.359944795
Atomization free energy at 298.15 K (kcal/mol): -1591.6150826181