Molecule SMILES: C1C2CC3C=CCC13O2
Rotational constants A, B, C (GHz): 3.23126, 1.80225, 1.46548
Dipole moment mu (Debye): 1.5898
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 937.3623
Zero-point vibrational energy (Hartree): 0.162433
Internal energy at 0 K (Hartree): -385.865637
Internal energy at 298.15 K (Hartree): -385.8592
Enthalpy at 298.15 K (Hartree): -385.858256
Free energy at 298.15 K (Hartree): -385.895994
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1897.6825973681
Atomization energy at 298.15 K (kcal/mol): -1910.5308441431
Atomization enthalpy at 298.15 K (kcal/mol): -1921.199752161
Atomization free energy at 298.15 K (kcal/mol): -1767.476989904