Molecule SMILES: Cc1ccc([nH]1)C=O
Rotational constants A, B, C (GHz): 6.43994, 1.26394, 1.06358
Dipole moment mu (Debye): 4.9284
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1065.2701
Zero-point vibrational energy (Hartree): 0.119477
Internal energy at 0 K (Hartree): -362.725511
Internal energy at 298.15 K (Hartree): -362.717959
Enthalpy at 298.15 K (Hartree): -362.717015
Free energy at 298.15 K (Hartree): -362.757611
Heat capacity at 298.15 K (cal/mol K): 27.211
Atomization energy at 0 K (kcal/mol): -1565.338770752
Atomization energy at 298.15 K (kcal/mol): -1573.9318789981
Atomization enthalpy at 298.15 K (kcal/mol): -1582.229430505
Atomization free energy at 298.15 K (kcal/mol): -1465.1023656191