Molecule SMILES: CC1=CC(CC1)C=O
Rotational constants A, B, C (GHz): 4.71289, 1.21743, 1.02531
Dipole moment mu (Debye): 3.3608
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1150.9304
Zero-point vibrational energy (Hartree): 0.153297
Internal energy at 0 K (Hartree): -347.836972
Internal energy at 298.15 K (Hartree): -347.828778
Enthalpy at 298.15 K (Hartree): -347.827834
Free energy at 298.15 K (Hartree): -347.870172
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1783.5431028311
Atomization energy at 298.15 K (kcal/mol): -1794.3996360401
Atomization enthalpy at 298.15 K (kcal/mol): -1804.476175562
Atomization free energy at 298.15 K (kcal/mol): -1664.2486218591