Molecule SMILES: OCC1CC2(CO2)C1O
Rotational constants A, B, C (GHz): 2.79489, 1.19118, 1.02482
Dipole moment mu (Debye): 3.1291
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1218.9977
Zero-point vibrational energy (Hartree): 0.157969
Internal energy at 0 K (Hartree): -460.116351
Internal energy at 298.15 K (Hartree): -460.107313
Enthalpy at 298.15 K (Hartree): -460.106368
Free energy at 298.15 K (Hartree): -460.150292
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1781.6561832681
Atomization energy at 298.15 K (kcal/mol): -1792.871024116
Atomization enthalpy at 298.15 K (kcal/mol): -1803.539304625
Atomization free energy at 298.15 K (kcal/mol): -1653.187520716