Molecule SMILES: CC1C(O)C2(CO2)C1O
Rotational constants A, B, C (GHz): 1.98988, 1.92184, 1.23773
Dipole moment mu (Debye): 1.409
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1062.3744
Zero-point vibrational energy (Hartree): 0.157795
Internal energy at 0 K (Hartree): -460.124711
Internal energy at 298.15 K (Hartree): -460.115658
Enthalpy at 298.15 K (Hartree): -460.114714
Free energy at 298.15 K (Hartree): -460.158091
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -1786.9021585081
Atomization energy at 298.15 K (kcal/mol): -1798.107586721
Atomization enthalpy at 298.15 K (kcal/mol): -1808.776494739
Atomization free energy at 298.15 K (kcal/mol): -1658.0814634071