Molecule SMILES: CC1C=CC(C)C1=O
Rotational constants A, B, C (GHz): 2.98034, 1.98936, 1.3785
Dipole moment mu (Debye): 2.3801
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 948.8924
Zero-point vibrational energy (Hartree): 0.153067
Internal energy at 0 K (Hartree): -347.844726
Internal energy at 298.15 K (Hartree): -347.836513
Enthalpy at 298.15 K (Hartree): -347.835569
Free energy at 298.15 K (Hartree): -347.877553
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1788.408807617
Atomization energy at 298.15 K (kcal/mol): -1799.2534181551
Atomization enthalpy at 298.15 K (kcal/mol): -1809.329957677
Atomization free energy at 298.15 K (kcal/mol): -1668.880265788