Molecule SMILES: CC1C2C=CC(=O)C12C
Rotational constants A, B, C (GHz): 2.02154, 1.79584, 1.47447
Dipole moment mu (Debye): 3.3977
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1035.356
Zero-point vibrational energy (Hartree): 0.158987
Internal energy at 0 K (Hartree): -385.919361
Internal energy at 298.15 K (Hartree): -385.910796
Enthalpy at 298.15 K (Hartree): -385.909852
Free energy at 298.15 K (Hartree): -385.952105
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1931.394890884
Atomization energy at 298.15 K (kcal/mol): -1942.9077985071
Atomization enthalpy at 298.15 K (kcal/mol): -1953.576706525
Atomization free energy at 298.15 K (kcal/mol): -1802.6871474031