Molecule SMILES: OCC(O)C1CC2NC12
Rotational constants A, B, C (GHz): 3.52077, 0.98143, 0.87549
Dipole moment mu (Debye): 3.9622
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1361.5435
Zero-point vibrational energy (Hartree): 0.171159
Internal energy at 0 K (Hartree): -440.224908
Internal energy at 298.15 K (Hartree): -440.216019
Enthalpy at 298.15 K (Hartree): -440.215075
Free energy at 298.15 K (Hartree): -440.258801
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1837.5057392861
Atomization energy at 298.15 K (kcal/mol): -1849.7026317191
Atomization enthalpy at 298.15 K (kcal/mol): -1860.964535742
Atomization free energy at 298.15 K (kcal/mol): -1702.269392169