Molecule SMILES: Cc1cccoc1=O
Rotational constants A, B, C (GHz): 3.34374, 2.319, 1.38089
Dipole moment mu (Debye): 4.0594
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 846.7098
Zero-point vibrational energy (Hartree): 0.107963
Internal energy at 0 K (Hartree): -382.608647
Internal energy at 298.15 K (Hartree): -382.60182
Enthalpy at 298.15 K (Hartree): -382.600876
Free energy at 298.15 K (Hartree): -382.639634
Heat capacity at 298.15 K (cal/mol K): 25.511
Atomization energy at 0 K (kcal/mol): -1504.2764974711
Atomization energy at 298.15 K (kcal/mol): -1512.435996998
Atomization enthalpy at 298.15 K (kcal/mol): -1520.1405525001
Atomization free energy at 298.15 K (kcal/mol): -1410.0792389541