Molecule SMILES: CC1C2C3C2C1(O)C3=O
Rotational constants A, B, C (GHz): 2.19645, 1.85313, 1.59702
Dipole moment mu (Debye): 2.7128
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 948.8439
Zero-point vibrational energy (Hartree): 0.135091
Internal energy at 0 K (Hartree): -421.800604
Internal energy at 298.15 K (Hartree): -421.792755
Enthalpy at 298.15 K (Hartree): -421.791811
Free energy at 298.15 K (Hartree): -421.832561
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1720.5405717221
Atomization energy at 298.15 K (kcal/mol): -1730.7250427921
Atomization enthalpy at 298.15 K (kcal/mol): -1740.2079588
Atomization free energy at 298.15 K (kcal/mol): -1604.4539167581