Molecule SMILES: COC1C(C)N(C)C1=O
Rotational constants A, B, C (GHz): 2.338, 1.41785, 0.96461
Dipole moment mu (Debye): 2.7924
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1272.534
Zero-point vibrational energy (Hartree): 0.168928
Internal energy at 0 K (Hartree): -440.2994
Internal energy at 298.15 K (Hartree): -440.289108
Enthalpy at 298.15 K (Hartree): -440.288164
Free energy at 298.15 K (Hartree): -440.334997
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -1884.250139714
Atomization energy at 298.15 K (kcal/mol): -1895.56663702
Atomization enthalpy at 298.15 K (kcal/mol): -1906.828541043
Atomization free energy at 298.15 K (kcal/mol): -1750.083067933