Molecule SMILES: CC1(C)C2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.73354, 1.42754, 1.25962
Dipole moment mu (Debye): 3.6874
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1094.6888
Zero-point vibrational energy (Hartree): 0.159029
Internal energy at 0 K (Hartree): -385.917882
Internal energy at 298.15 K (Hartree): -385.909562
Enthalpy at 298.15 K (Hartree): -385.908618
Free energy at 298.15 K (Hartree): -385.950277
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1930.4668050731
Atomization energy at 298.15 K (kcal/mol): -1942.1334524011
Atomization enthalpy at 298.15 K (kcal/mol): -1952.802360419
Atomization free energy at 298.15 K (kcal/mol): -1801.5400609511