Molecule SMILES: c1c(c[nH]c1O)C=O
Rotational constants A, B, C (GHz): 7.208, 1.23745, 1.05613
Dipole moment mu (Debye): 4.6313
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1016.6798
Zero-point vibrational energy (Hartree): 0.096137
Internal energy at 0 K (Hartree): -398.646593
Internal energy at 298.15 K (Hartree): -398.639442
Enthalpy at 298.15 K (Hartree): -398.638498
Free energy at 298.15 K (Hartree): -398.677908
Heat capacity at 298.15 K (cal/mol K): 26.226
Atomization energy at 0 K (kcal/mol): -1379.4837826411
Atomization energy at 298.15 K (kcal/mol): -1386.550788999
Atomization enthalpy at 298.15 K (kcal/mol): -1393.662348496
Atomization free energy at 298.15 K (kcal/mol): -1291.8697210431