Molecule SMILES: OC1C2C1N1CC(O)C21
Rotational constants A, B, C (GHz): 2.89272, 1.47296, 1.24472
Dipole moment mu (Debye): 2.2644
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1045.5447
Zero-point vibrational energy (Hartree): 0.147729
Internal energy at 0 K (Hartree): -438.987952
Internal energy at 298.15 K (Hartree): -438.980136
Enthalpy at 298.15 K (Hartree): -438.979192
Free energy at 298.15 K (Hartree): -439.019857
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -1689.1563365961
Atomization energy at 298.15 K (kcal/mol): -1700.249440698
Atomization enthalpy at 298.15 K (kcal/mol): -1710.325352711
Atomization free energy at 298.15 K (kcal/mol): -1566.0434633591