Molecule SMILES: Cc1ccc[nH]c1=O
Rotational constants A, B, C (GHz): 3.31014, 2.27642, 1.36001
Dipole moment mu (Debye): 3.5541
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 868.1138
Zero-point vibrational energy (Hartree): 0.121203
Internal energy at 0 K (Hartree): -362.745493
Internal energy at 298.15 K (Hartree): -362.738602
Enthalpy at 298.15 K (Hartree): -362.737658
Free energy at 298.15 K (Hartree): -362.776445
Heat capacity at 298.15 K (cal/mol K): 26.268
Atomization energy at 0 K (kcal/mol): -1577.8776555901
Atomization energy at 298.15 K (kcal/mol): -1586.8855472851
Atomization enthalpy at 298.15 K (kcal/mol): -1595.183098792
Atomization free energy at 298.15 K (kcal/mol): -1476.9208701251