Molecule SMILES: c1c(c[nH]c1CO)C=O
Rotational constants A, B, C (GHz): 4.8222, 0.86394, 0.74389
Dipole moment mu (Debye): 5.9566
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1447.3308
Zero-point vibrational energy (Hartree): 0.12463
Internal energy at 0 K (Hartree): -437.92766
Internal energy at 298.15 K (Hartree): -437.919025
Enthalpy at 298.15 K (Hartree): -437.918081
Free energy at 298.15 K (Hartree): -437.962196
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1651.6651838821
Atomization energy at 298.15 K (kcal/mol): -1660.4672526251
Atomization enthalpy at 298.15 K (kcal/mol): -1669.357172628
Atomization free energy at 298.15 K (kcal/mol): -1543.574248596