Molecule SMILES: CC1=CC=CC(=O)CC1
Rotational constants A, B, C (GHz): 3.22101, 1.21722, 0.92106
Dipole moment mu (Debye): 3.97
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1269.4859
Zero-point vibrational energy (Hartree): 0.160183
Internal energy at 0 K (Hartree): -385.935892
Internal energy at 298.15 K (Hartree): -385.927489
Enthalpy at 298.15 K (Hartree): -385.926545
Free energy at 298.15 K (Hartree): -385.96904
Heat capacity at 298.15 K (cal/mol K): 32.042
Atomization energy at 0 K (kcal/mol): -1941.7682421631
Atomization energy at 298.15 K (kcal/mol): -1953.3828062441
Atomization enthalpy at 298.15 K (kcal/mol): -1964.051714262
Atomization free energy at 298.15 K (kcal/mol): -1813.3140123181