Molecule SMILES: CC1C=CC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.82017, 1.16599, 1.01489
Dipole moment mu (Debye): 3.354
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1211.059
Zero-point vibrational energy (Hartree): 0.15915
Internal energy at 0 K (Hartree): -385.90562
Internal energy at 298.15 K (Hartree): -385.897328
Enthalpy at 298.15 K (Hartree): -385.896384
Free energy at 298.15 K (Hartree): -385.938356
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1922.7722897151
Atomization energy at 298.15 K (kcal/mol): -1934.4565072951
Atomization enthalpy at 298.15 K (kcal/mol): -1945.125415313
Atomization free energy at 298.15 K (kcal/mol): -1794.0595261621