Molecule SMILES: CC12COCC=CC1O2
Rotational constants A, B, C (GHz): 2.47874, 1.74891, 1.26276
Dipole moment mu (Debye): 1.5723
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1041.5692
Zero-point vibrational energy (Hartree): 0.159588
Internal energy at 0 K (Hartree): -423.001531
Internal energy at 298.15 K (Hartree): -422.993388
Enthalpy at 298.15 K (Hartree): -422.992444
Free energy at 298.15 K (Hartree): -423.033821
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1846.2814526511
Atomization energy at 298.15 K (kcal/mol): -1858.058541563
Atomization enthalpy at 298.15 K (kcal/mol): -1868.727449581
Atomization free energy at 298.15 K (kcal/mol): -1717.032796412