Molecule SMILES: CC1=CC2(CC1C2)C=O
Rotational constants A, B, C (GHz): 3.27308, 1.25223, 1.05679
Dipole moment mu (Debye): 3.0461
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1187.1985
Zero-point vibrational energy (Hartree): 0.158879
Internal energy at 0 K (Hartree): -385.874385
Internal energy at 298.15 K (Hartree): -385.866169
Enthalpy at 298.15 K (Hartree): -385.865224
Free energy at 298.15 K (Hartree): -385.907278
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1903.1720461001
Atomization energy at 298.15 K (kcal/mol): -1914.9039543641
Atomization enthalpy at 298.15 K (kcal/mol): -1925.572234873
Atomization free energy at 298.15 K (kcal/mol): -1774.5578014601