Molecule SMILES: c1c(c[nH]c1O)CO
Rotational constants A, B, C (GHz): 6.55603, 1.17926, 1.01958
Dipole moment mu (Debye): 2.5223
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1085.8006
Zero-point vibrational energy (Hartree): 0.119425
Internal energy at 0 K (Hartree): -399.822946
Internal energy at 298.15 K (Hartree): -399.815035
Enthalpy at 298.15 K (Hartree): -399.814091
Free energy at 298.15 K (Hartree): -399.855205
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1489.804257404
Atomization energy at 298.15 K (kcal/mol): -1498.1714624101
Atomization enthalpy at 298.15 K (kcal/mol): -1506.469013917
Atomization free energy at 298.15 K (kcal/mol): -1389.41160253