Molecule SMILES: OC1C(O)C11NCC1O
Rotational constants A, B, C (GHz): 2.68555, 1.2574, 1.17948
Dipole moment mu (Debye): 1.4969
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1128.3906
Zero-point vibrational energy (Hartree): 0.147244
Internal energy at 0 K (Hartree): -476.160602
Internal energy at 298.15 K (Hartree): -476.151895
Enthalpy at 298.15 K (Hartree): -476.150951
Free energy at 298.15 K (Hartree): -476.194054
Heat capacity at 298.15 K (cal/mol K): 33.145
Atomization energy at 0 K (kcal/mol): -1660.819912683
Atomization energy at 298.15 K (kcal/mol): -1671.353278757
Atomization enthalpy at 298.15 K (kcal/mol): -1681.42919077
Atomization free energy at 298.15 K (kcal/mol): -1538.421772197