Molecule SMILES: Cc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 6.80041, 2.23383, 1.69925
Dipole moment mu (Debye): 4.7534
Isotropic polarizability alpha (Bohr^3): 52.51
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 692.3648
Zero-point vibrational energy (Hartree): 0.090742
Internal energy at 0 K (Hartree): -360.576433
Internal energy at 298.15 K (Hartree): -360.57016
Enthalpy at 298.15 K (Hartree): -360.569216
Free energy at 298.15 K (Hartree): -360.606411
Heat capacity at 298.15 K (cal/mol K): 22.713
Atomization energy at 0 K (kcal/mol): -1239.305802149
Atomization energy at 298.15 K (kcal/mol): -1246.034581156
Atomization enthalpy at 298.15 K (kcal/mol): -1252.553772157
Atomization free energy at 298.15 K (kcal/mol): -1159.979879423