Molecule SMILES: CC(O)C12NC1CC2O
Rotational constants A, B, C (GHz): 2.5976, 1.41734, 1.09168
Dipole moment mu (Debye): 2.6755
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1163.9166
Zero-point vibrational energy (Hartree): 0.170353
Internal energy at 0 K (Hartree): -440.24029
Internal energy at 298.15 K (Hartree): -440.231088
Enthalpy at 298.15 K (Hartree): -440.230144
Free energy at 298.15 K (Hartree): -440.274017
Heat capacity at 298.15 K (cal/mol K): 35.139
Atomization energy at 0 K (kcal/mol): -1847.1580827241
Atomization energy at 298.15 K (kcal/mol): -1859.15856484
Atomization enthalpy at 298.15 K (kcal/mol): -1870.420468863
Atomization free energy at 298.15 K (kcal/mol): -1711.817569113