Molecule SMILES: CC1C(O)C2=CCCC12
Rotational constants A, B, C (GHz): 2.64413, 1.47854, 1.17214
Dipole moment mu (Debye): 1.4907
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1137.3569
Zero-point vibrational energy (Hartree): 0.18371
Internal energy at 0 K (Hartree): -387.077143
Internal energy at 298.15 K (Hartree): -387.068706
Enthalpy at 298.15 K (Hartree): -387.067761
Free energy at 298.15 K (Hartree): -387.10985
Heat capacity at 298.15 K (cal/mol K): 33.424
Atomization energy at 0 K (kcal/mol): -2030.061896008
Atomization energy at 298.15 K (kcal/mol): -2043.432230271
Atomization enthalpy at 298.15 K (kcal/mol): -2055.28650279
Atomization free energy at 298.15 K (kcal/mol): -1887.959972922