Molecule SMILES: Cc1cc[nH]c1C=O
Rotational constants A, B, C (GHz): 3.2821, 1.93667, 1.22723
Dipole moment mu (Debye): 2.768
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 939.6066
Zero-point vibrational energy (Hartree): 0.11985
Internal energy at 0 K (Hartree): -362.727879
Internal energy at 298.15 K (Hartree): -362.720343
Enthalpy at 298.15 K (Hartree): -362.719399
Free energy at 298.15 K (Hartree): -362.760822
Heat capacity at 298.15 K (cal/mol K): 26.991
Atomization energy at 0 K (kcal/mol): -1566.824712064
Atomization energy at 298.15 K (kcal/mol): -1575.4278604541
Atomization enthalpy at 298.15 K (kcal/mol): -1583.725411961
Atomization free energy at 298.15 K (kcal/mol): -1467.117297018