Molecule SMILES: OC1C2CC1(C=O)C2O
Rotational constants A, B, C (GHz): 2.03614, 1.59658, 1.21751
Dipole moment mu (Debye): 3.8149
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1079.2947
Zero-point vibrational energy (Hartree): 0.134342
Internal energy at 0 K (Hartree): -458.908012
Internal energy at 298.15 K (Hartree): -458.899429
Enthalpy at 298.15 K (Hartree): -458.898485
Free energy at 298.15 K (Hartree): -458.941294
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1651.2642056311
Atomization energy at 298.15 K (kcal/mol): -1660.9874575861
Atomization enthalpy at 298.15 K (kcal/mol): -1670.470373594
Atomization free energy at 298.15 K (kcal/mol): -1535.7529764201