Molecule SMILES: CC1CC=CC(O1)C=O
Rotational constants A, B, C (GHz): 2.79726, 1.25053, 0.95586
Dipole moment mu (Debye): 2.6494
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1254.457
Zero-point vibrational energy (Hartree): 0.157948
Internal energy at 0 K (Hartree): -423.045046
Internal energy at 298.15 K (Hartree): -423.036194
Enthalpy at 298.15 K (Hartree): -423.03525
Free energy at 298.15 K (Hartree): -423.079104
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1873.5875067861
Atomization energy at 298.15 K (kcal/mol): -1884.9196918171
Atomization enthalpy at 298.15 K (kcal/mol): -1895.5885998351
Atomization free energy at 298.15 K (kcal/mol): -1745.448286459