Molecule SMILES: CCc1concc1=O
Rotational constants A, B, C (GHz): 2.88704, 1.39649, 1.01041
Dipole moment mu (Debye): 2.4955
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1153.4636
Zero-point vibrational energy (Hartree): 0.124243
Internal energy at 0 K (Hartree): -437.886565
Internal energy at 298.15 K (Hartree): -437.878501
Enthalpy at 298.15 K (Hartree): -437.877557
Free energy at 298.15 K (Hartree): -437.919598
Heat capacity at 298.15 K (cal/mol K): 29.639
Atomization energy at 0 K (kcal/mol): -1625.8777015271
Atomization energy at 298.15 K (kcal/mol): -1635.0380779091
Atomization enthalpy at 298.15 K (kcal/mol): -1643.9279979121
Atomization free energy at 298.15 K (kcal/mol): -1516.8436202141