Molecule SMILES: OC1C2CC1C(O2)C=O
Rotational constants A, B, C (GHz): 3.80986, 1.15955, 1.06758
Dipole moment mu (Debye): 3.2046
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1133.7931
Zero-point vibrational energy (Hartree): 0.13534
Internal energy at 0 K (Hartree): -458.933375
Internal energy at 298.15 K (Hartree): -458.925468
Enthalpy at 298.15 K (Hartree): -458.924524
Free energy at 298.15 K (Hartree): -458.966743
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1667.1797163981
Atomization energy at 298.15 K (kcal/mol): -1677.3271644371
Atomization enthalpy at 298.15 K (kcal/mol): -1686.810080445
Atomization free energy at 298.15 K (kcal/mol): -1551.722452961