Molecule SMILES: CC(O)C1OCC2NC12
Rotational constants A, B, C (GHz): 3.06447, 1.29833, 1.02667
Dipole moment mu (Debye): 1.4435
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1203.7353
Zero-point vibrational energy (Hartree): 0.171165
Internal energy at 0 K (Hartree): -440.259836
Internal energy at 298.15 K (Hartree): -440.251031
Enthalpy at 298.15 K (Hartree): -440.250087
Free energy at 298.15 K (Hartree): -440.293336
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -1859.4233736381
Atomization energy at 298.15 K (kcal/mol): -1871.672976827
Atomization enthalpy at 298.15 K (kcal/mol): -1882.93488085
Atomization free energy at 298.15 K (kcal/mol): -1723.940415484