Molecule SMILES: OCC(=O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.25624, 1.09499, 1.01598
Dipole moment mu (Debye): 4.7369
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1225.1834
Zero-point vibrational energy (Hartree): 0.14731
Internal energy at 0 K (Hartree): -439.045288
Internal energy at 298.15 K (Hartree): -439.036867
Enthalpy at 298.15 K (Hartree): -439.035923
Free energy at 298.15 K (Hartree): -439.079197
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1725.1351926201
Atomization energy at 298.15 K (kcal/mol): -1735.848653777
Atomization enthalpy at 298.15 K (kcal/mol): -1745.92456579
Atomization free energy at 298.15 K (kcal/mol): -1603.2798474191