Molecule SMILES: OC1CC2C1C2(O)C=O
Rotational constants A, B, C (GHz): 4.16676, 1.02491, 0.99365
Dipole moment mu (Debye): 2.1291
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1214.1327
Zero-point vibrational energy (Hartree): 0.13425
Internal energy at 0 K (Hartree): -458.9343
Internal energy at 298.15 K (Hartree): -458.925845
Enthalpy at 298.15 K (Hartree): -458.924901
Free energy at 298.15 K (Hartree): -458.967273
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1667.7601622231
Atomization energy at 298.15 K (kcal/mol): -1677.56373533
Atomization enthalpy at 298.15 K (kcal/mol): -1687.046651338
Atomization free energy at 298.15 K (kcal/mol): -1552.0550327311