Molecule SMILES: CC(=O)C1(O)CC=CC1
Rotational constants A, B, C (GHz): 2.98346, 1.28908, 1.17237
Dipole moment mu (Debye): 2.4877
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1139.0473
Zero-point vibrational energy (Hartree): 0.157426
Internal energy at 0 K (Hartree): -423.058432
Internal energy at 298.15 K (Hartree): -423.049334
Enthalpy at 298.15 K (Hartree): -423.04839
Free energy at 298.15 K (Hartree): -423.093128
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -1881.98734226
Atomization energy at 298.15 K (kcal/mol): -1893.1651600771
Atomization enthalpy at 298.15 K (kcal/mol): -1903.834068095
Atomization free energy at 298.15 K (kcal/mol): -1754.248472675