Molecule SMILES: Cc1c(cc[nH]1)CC=O
Rotational constants A, B, C (GHz): 2.94823, 1.22001, 0.94156
Dipole moment mu (Debye): 3.2375
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1241.528
Zero-point vibrational energy (Hartree): 0.147377
Internal energy at 0 K (Hartree): -402.003363
Internal energy at 298.15 K (Hartree): -401.994311
Enthalpy at 298.15 K (Hartree): -401.993367
Free energy at 298.15 K (Hartree): -402.038011
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -1835.502730558
Atomization energy at 298.15 K (kcal/mol): -1845.820861045
Atomization enthalpy at 298.15 K (kcal/mol): -1855.896773058
Atomization free energy at 298.15 K (kcal/mol): -1714.36713818