Molecule SMILES: Cc1cc(=O)[nH]c(n1)C
Rotational constants A, B, C (GHz): 1.94145, 1.83111, 0.95347
Dipole moment mu (Debye): 3.0634
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1210.1038
Zero-point vibrational energy (Hartree): 0.136727
Internal energy at 0 K (Hartree): -418.102758
Internal energy at 298.15 K (Hartree): -418.09425
Enthalpy at 298.15 K (Hartree): -418.093306
Free energy at 298.15 K (Hartree): -418.13604
Heat capacity at 298.15 K (cal/mol K): 31.323
Atomization energy at 0 K (kcal/mol): -1749.269816269
Atomization energy at 298.15 K (kcal/mol): -1759.040131399
Atomization enthalpy at 298.15 K (kcal/mol): -1768.523047407
Atomization free energy at 298.15 K (kcal/mol): -1633.654420564