Molecule SMILES: CC1C(C)C1C(C)=O
Rotational constants A, B, C (GHz): 2.87648, 1.53467, 1.42663
Dipole moment mu (Debye): 2.4926
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1039.7871
Zero-point vibrational energy (Hartree): 0.175112
Internal energy at 0 K (Hartree): -349.024894
Internal energy at 298.15 K (Hartree): -349.015548
Enthalpy at 298.15 K (Hartree): -349.014604
Free energy at 298.15 K (Hartree): -349.058674
Heat capacity at 298.15 K (cal/mol K): 34.046
Atomization energy at 0 K (kcal/mol): -1901.1232292151
Atomization energy at 298.15 K (kcal/mol): -1913.0339775441
Atomization enthalpy at 298.15 K (kcal/mol): -1924.296509076
Atomization free energy at 298.15 K (kcal/mol): -1768.8217416911