Molecule SMILES: Cc1c(c(no1)O)C=O
Rotational constants A, B, C (GHz): 2.52621, 1.64235, 1.00149
Dipole moment mu (Debye): 4.766
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1097.6615
Zero-point vibrational energy (Hartree): 0.100166
Internal energy at 0 K (Hartree): -473.84658
Internal energy at 298.15 K (Hartree): -473.838584
Enthalpy at 298.15 K (Hartree): -473.83764
Free energy at 298.15 K (Hartree): -473.879678
Heat capacity at 298.15 K (cal/mol K): 28.608
Atomization energy at 0 K (kcal/mol): -1464.4535213131
Atomization energy at 298.15 K (kcal/mol): -1471.87883531
Atomization enthalpy at 298.15 K (kcal/mol): -1479.5827633031
Atomization free energy at 298.15 K (kcal/mol): -1368.575166185