Molecule SMILES: c1c[nH]c(c1O)C=O
Rotational constants A, B, C (GHz): 3.44633, 1.94598, 1.24371
Dipole moment mu (Debye): 4.3172
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 889.707
Zero-point vibrational energy (Hartree): 0.096795
Internal energy at 0 K (Hartree): -398.651701
Internal energy at 298.15 K (Hartree): -398.644787
Enthalpy at 298.15 K (Hartree): -398.643842
Free energy at 298.15 K (Hartree): -398.682763
Heat capacity at 298.15 K (cal/mol K): 25.712
Atomization energy at 0 K (kcal/mol): -1382.689098613
Atomization energy at 298.15 K (kcal/mol): -1389.9048246041
Atomization enthalpy at 298.15 K (kcal/mol): -1397.015756592
Atomization free energy at 298.15 K (kcal/mol): -1294.9162772381