Molecule SMILES: Cc1cc(c[nH]1)C=O
Rotational constants A, B, C (GHz): 6.93915, 1.22233, 1.04604
Dipole moment mu (Debye): 5.0659
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1079.9824
Zero-point vibrational energy (Hartree): 0.119663
Internal energy at 0 K (Hartree): -362.723917
Internal energy at 298.15 K (Hartree): -362.716385
Enthalpy at 298.15 K (Hartree): -362.71544
Free energy at 298.15 K (Hartree): -362.755876
Heat capacity at 298.15 K (cal/mol K): 27.232
Atomization energy at 0 K (kcal/mol): -1564.338521406
Atomization energy at 298.15 K (kcal/mol): -1572.9441798321
Atomization enthalpy at 298.15 K (kcal/mol): -1581.24110383
Atomization free energy at 298.15 K (kcal/mol): -1464.0136375041