Molecule SMILES: OCC12C3CC(C1O)N23
Rotational constants A, B, C (GHz): 2.70972, 1.54314, 1.22195
Dipole moment mu (Debye): 0.8646
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1054.6628
Zero-point vibrational energy (Hartree): 0.148227
Internal energy at 0 K (Hartree): -439.019053
Internal energy at 298.15 K (Hartree): -439.010897
Enthalpy at 298.15 K (Hartree): -439.009953
Free energy at 298.15 K (Hartree): -439.051836
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1708.6724940051
Atomization energy at 298.15 K (kcal/mol): -1719.552245047
Atomization enthalpy at 298.15 K (kcal/mol): -1729.62815706
Atomization free energy at 298.15 K (kcal/mol): -1586.1105736701