Molecule SMILES: c1c[nH]c(c1CO)C=O
Rotational constants A, B, C (GHz): 2.67502, 1.25597, 0.87145
Dipole moment mu (Debye): 2.408
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1259.6397
Zero-point vibrational energy (Hartree): 0.125105
Internal energy at 0 K (Hartree): -437.933351
Internal energy at 298.15 K (Hartree): -437.924922
Enthalpy at 298.15 K (Hartree): -437.923978
Free energy at 298.15 K (Hartree): -437.967242
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1655.2363376011
Atomization energy at 298.15 K (kcal/mol): -1664.1676731981
Atomization enthalpy at 298.15 K (kcal/mol): -1673.057593201
Atomization free energy at 298.15 K (kcal/mol): -1546.74065901