Molecule SMILES: CC1C=CC(=O)C1C
Rotational constants A, B, C (GHz): 2.92968, 2.09131, 1.36117
Dipole moment mu (Debye): 3.4909
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 933.3178
Zero-point vibrational energy (Hartree): 0.154109
Internal energy at 0 K (Hartree): -347.848767
Internal energy at 298.15 K (Hartree): -347.840884
Enthalpy at 298.15 K (Hartree): -347.83994
Free energy at 298.15 K (Hartree): -347.881032
Heat capacity at 298.15 K (cal/mol K): 29.787
Atomization energy at 0 K (kcal/mol): -1790.9445714861
Atomization energy at 298.15 K (kcal/mol): -1801.9962599941
Atomization enthalpy at 298.15 K (kcal/mol): -1812.072799516
Atomization free energy at 298.15 K (kcal/mol): -1671.0633695991