Molecule SMILES: COC12C3CC1N(C)C23
Rotational constants A, B, C (GHz): 3.14703, 1.37493, 1.18606
Dipole moment mu (Debye): 0.4928
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1133.8682
Zero-point vibrational energy (Hartree): 0.170406
Internal energy at 0 K (Hartree): -403.058413
Internal energy at 298.15 K (Hartree): -403.049935
Enthalpy at 298.15 K (Hartree): -403.048991
Free energy at 298.15 K (Hartree): -403.091367
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1869.704481094
Atomization energy at 298.15 K (kcal/mol): -1882.1599072351
Atomization enthalpy at 298.15 K (kcal/mol): -1893.421811258
Atomization free energy at 298.15 K (kcal/mol): -1734.1349266981