Molecule SMILES: CCc1cccoc1=O
Rotational constants A, B, C (GHz): 2.88104, 1.42738, 1.02762
Dipole moment mu (Debye): 3.9843
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1159.9425
Zero-point vibrational energy (Hartree): 0.136667
Internal energy at 0 K (Hartree): -421.896509
Internal energy at 298.15 K (Hartree): -421.888435
Enthalpy at 298.15 K (Hartree): -421.887491
Free energy at 298.15 K (Hartree): -421.929398
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1780.7218223671
Atomization energy at 298.15 K (kcal/mol): -1790.7651039121
Atomization enthalpy at 298.15 K (kcal/mol): -1800.2480199201
Atomization free energy at 298.15 K (kcal/mol): -1665.2200057911