Molecule SMILES: CCC1=CC2C(O)C2C1
Rotational constants A, B, C (GHz): 3.50511, 1.04088, 1.02091
Dipole moment mu (Debye): 1.7787
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1305.4964
Zero-point vibrational energy (Hartree): 0.18297
Internal energy at 0 K (Hartree): -387.091
Internal energy at 298.15 K (Hartree): -387.082181
Enthalpy at 298.15 K (Hartree): -387.081237
Free energy at 298.15 K (Hartree): -387.124526
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -2038.7572882211
Atomization energy at 298.15 K (kcal/mol): -2051.8879140461
Atomization enthalpy at 298.15 K (kcal/mol): -2063.742814074
Atomization free energy at 298.15 K (kcal/mol): -1897.1692950061