Molecule SMILES: Cc1c[nH]c(=O)n1C
Rotational constants A, B, C (GHz): 3.39132, 2.1029, 1.31949
Dipole moment mu (Debye): 3.7868
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 904.5677
Zero-point vibrational energy (Hartree): 0.131122
Internal energy at 0 K (Hartree): -379.99001
Internal energy at 298.15 K (Hartree): -379.981892
Enthalpy at 298.15 K (Hartree): -379.980948
Free energy at 298.15 K (Hartree): -380.022261
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1582.367482485
Atomization energy at 298.15 K (kcal/mol): -1591.493345872
Atomization enthalpy at 298.15 K (kcal/mol): -1600.383893384
Atomization free energy at 298.15 K (kcal/mol): -1475.232243406