Molecule SMILES: OCC1CN2CC(O)C12
Rotational constants A, B, C (GHz): 2.56301, 1.36129, 1.04672
Dipole moment mu (Debye): 2.8589
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1188.1751
Zero-point vibrational energy (Hartree): 0.17129
Internal energy at 0 K (Hartree): -440.217915
Internal energy at 298.15 K (Hartree): -440.209036
Enthalpy at 298.15 K (Hartree): -440.208092
Free energy at 298.15 K (Hartree): -440.251758
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -1833.117568849
Atomization energy at 298.15 K (kcal/mol): -1845.3207363721
Atomization enthalpy at 298.15 K (kcal/mol): -1856.582640395
Atomization free energy at 298.15 K (kcal/mol): -1697.849846282