Molecule SMILES: OCC1C(O)C2CCN12
Rotational constants A, B, C (GHz): 2.50514, 1.45638, 1.15422
Dipole moment mu (Debye): 1.9676
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1128.1185
Zero-point vibrational energy (Hartree): 0.171354
Internal energy at 0 K (Hartree): -440.21948
Internal energy at 298.15 K (Hartree): -440.210609
Enthalpy at 298.15 K (Hartree): -440.209664
Free energy at 298.15 K (Hartree): -440.253519
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1834.099620434
Atomization energy at 298.15 K (kcal/mol): -1846.307808029
Atomization enthalpy at 298.15 K (kcal/mol): -1857.569084543
Atomization free energy at 298.15 K (kcal/mol): -1698.954889631