Molecule SMILES: OC1C2CC1(O)C(=O)C2
Rotational constants A, B, C (GHz): 2.55808, 1.74147, 1.3206
Dipole moment mu (Debye): 1.1906
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 980.0182
Zero-point vibrational energy (Hartree): 0.136109
Internal energy at 0 K (Hartree): -458.968169
Internal energy at 298.15 K (Hartree): -458.960432
Enthalpy at 298.15 K (Hartree): -458.959487
Free energy at 298.15 K (Hartree): -458.999965
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1689.0132645441
Atomization energy at 298.15 K (kcal/mol): -1699.2673891131
Atomization enthalpy at 298.15 K (kcal/mol): -1708.7496776121
Atomization free energy at 298.15 K (kcal/mol): -1572.569556959