Molecule SMILES: COC(CO)C1NC1C
Rotational constants A, B, C (GHz): 2.09906, 1.34622, 1.12949
Dipole moment mu (Debye): 2.9331
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1245.0356
Zero-point vibrational energy (Hartree): 0.193558
Internal energy at 0 K (Hartree): -441.440953
Internal energy at 298.15 K (Hartree): -441.430917
Enthalpy at 298.15 K (Hartree): -441.429973
Free energy at 298.15 K (Hartree): -441.476121
Heat capacity at 298.15 K (cal/mol K): 36.904
Atomization energy at 0 K (kcal/mol): -1972.7333012771
Atomization energy at 298.15 K (kcal/mol): -1985.9875463751
Atomization enthalpy at 298.15 K (kcal/mol): -1998.4354424081
Atomization free energy at 298.15 K (kcal/mol): -1824.926066363