Molecule SMILES: CC1C2CC=CC12C=O
Rotational constants A, B, C (GHz): 2.4846, 1.46889, 1.20934
Dipole moment mu (Debye): 3.4065
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1112.861
Zero-point vibrational energy (Hartree): 0.15925
Internal energy at 0 K (Hartree): -385.906594
Internal energy at 298.15 K (Hartree): -385.898294
Enthalpy at 298.15 K (Hartree): -385.89735
Free energy at 298.15 K (Hartree): -385.939288
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1923.383483481
Atomization energy at 298.15 K (kcal/mol): -1935.0626809891
Atomization enthalpy at 298.15 K (kcal/mol): -1945.731589007
Atomization free energy at 298.15 K (kcal/mol): -1794.6443645501