Molecule SMILES: CC1(O)CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.79303, 1.30267, 1.16997
Dipole moment mu (Debye): 2.0619
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1120.9109
Zero-point vibrational energy (Hartree): 0.13265
Internal energy at 0 K (Hartree): -458.940361
Internal energy at 298.15 K (Hartree): -458.931301
Enthalpy at 298.15 K (Hartree): -458.930357
Free energy at 298.15 K (Hartree): -458.974343
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1671.5634942721
Atomization energy at 298.15 K (kcal/mol): -1680.9874244341
Atomization enthalpy at 298.15 K (kcal/mol): -1690.4703404421
Atomization free energy at 298.15 K (kcal/mol): -1556.4915213611