Molecule SMILES: Cn1cc[nH]c(=O)c1=O
Rotational constants A, B, C (GHz): 2.49952, 1.83785, 1.06627
Dipole moment mu (Debye): 6.3729
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1056.6849
Zero-point vibrational energy (Hartree): 0.114026
Internal energy at 0 K (Hartree): -454.01837
Internal energy at 298.15 K (Hartree): -454.010355
Enthalpy at 298.15 K (Hartree): -454.009411
Free energy at 298.15 K (Hartree): -454.051403
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1559.982353928
Atomization energy at 298.15 K (kcal/mol): -1568.284297998
Atomization enthalpy at 298.15 K (kcal/mol): -1576.581221996
Atomization free energy at 298.15 K (kcal/mol): -1457.325646582