Molecule SMILES: CCc1c(=O)ccon1
Rotational constants A, B, C (GHz): 2.60303, 1.51886, 0.97049
Dipole moment mu (Debye): 1.7883
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1172.1225
Zero-point vibrational energy (Hartree): 0.1238
Internal energy at 0 K (Hartree): -437.890029
Internal energy at 298.15 K (Hartree): -437.881903
Enthalpy at 298.15 K (Hartree): -437.880959
Free energy at 298.15 K (Hartree): -437.923298
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1628.0513927031
Atomization energy at 298.15 K (kcal/mol): -1637.172863527
Atomization enthalpy at 298.15 K (kcal/mol): -1646.06278353
Atomization free energy at 298.15 K (kcal/mol): -1519.165403514