Molecule SMILES: c1c(n[nH]c1O)CO
Rotational constants A, B, C (GHz): 5.31696, 1.31014, 1.08066
Dipole moment mu (Debye): 1.918
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1028.2029
Zero-point vibrational energy (Hartree): 0.10799
Internal energy at 0 K (Hartree): -415.866527
Internal energy at 298.15 K (Hartree): -415.858806
Enthalpy at 298.15 K (Hartree): -415.857862
Free energy at 298.15 K (Hartree): -415.898908
Heat capacity at 298.15 K (cal/mol K): 27.828
Atomization energy at 0 K (kcal/mol): -1368.547555789
Atomization energy at 298.15 K (kcal/mol): -1376.144807252
Atomization enthalpy at 298.15 K (kcal/mol): -1383.8493627541
Atomization free energy at 298.15 K (kcal/mol): -1274.6088309801