Molecule SMILES: O=CC1C2CC(=O)C1O2
Rotational constants A, B, C (GHz): 2.44209, 1.70606, 1.36975
Dipole moment mu (Debye): 2.8239
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 956.8297
Zero-point vibrational energy (Hartree): 0.111981
Internal energy at 0 K (Hartree): -457.752117
Internal energy at 298.15 K (Hartree): -457.744807
Enthalpy at 298.15 K (Hartree): -457.743863
Free energy at 298.15 K (Hartree): -457.784411
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1553.7813099901
Atomization energy at 298.15 K (kcal/mol): -1562.5262754141
Atomization enthalpy at 298.15 K (kcal/mol): -1570.823199412
Atomization free energy at 298.15 K (kcal/mol): -1451.0210636591