Molecule SMILES: CC12COC1CC2C=O
Rotational constants A, B, C (GHz): 2.26196, 1.50542, 1.37574
Dipole moment mu (Debye): 2.8732
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1067.3311
Zero-point vibrational energy (Hartree): 0.157807
Internal energy at 0 K (Hartree): -423.00252
Internal energy at 298.15 K (Hartree): -422.993885
Enthalpy at 298.15 K (Hartree): -422.992941
Free energy at 298.15 K (Hartree): -423.036196
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1846.9020590521
Atomization energy at 298.15 K (kcal/mol): -1858.370413536
Atomization enthalpy at 298.15 K (kcal/mol): -1869.039321554
Atomization free energy at 298.15 K (kcal/mol): -1718.523130287