Molecule SMILES: CCC(=O)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.28528, 0.96402, 0.88909
Dipole moment mu (Debye): 1.8174
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1362.789
Zero-point vibrational energy (Hartree): 0.157548
Internal energy at 0 K (Hartree): -422.971049
Internal energy at 298.15 K (Hartree): -422.962282
Enthalpy at 298.15 K (Hartree): -422.961338
Free energy at 298.15 K (Hartree): -423.005787
Heat capacity at 298.15 K (cal/mol K): 32.123
Atomization energy at 0 K (kcal/mol): -1827.1537233131
Atomization energy at 298.15 K (kcal/mol): -1838.5392466091
Atomization enthalpy at 298.15 K (kcal/mol): -1849.208154627
Atomization free energy at 298.15 K (kcal/mol): -1699.441209106