Molecule SMILES: OC1CC2(CO2)C1O
Rotational constants A, B, C (GHz): 3.40134, 1.92554, 1.5528
Dipole moment mu (Debye): 2.7985
Isotropic polarizability alpha (Bohr^3): 60.46
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 846.641
Zero-point vibrational energy (Hartree): 0.129628
Internal energy at 0 K (Hartree): -420.834001
Internal energy at 298.15 K (Hartree): -420.826542
Enthalpy at 298.15 K (Hartree): -420.825598
Free energy at 298.15 K (Hartree): -420.865804
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1508.6696879801
Atomization energy at 298.15 K (kcal/mol): -1518.209079798
Atomization enthalpy at 298.15 K (kcal/mol): -1527.09962731
Atomization free energy at 298.15 K (kcal/mol): -1401.3574913631