Molecule SMILES: c1c[nH]c(c1O)CO
Rotational constants A, B, C (GHz): 3.18573, 1.8217, 1.22015
Dipole moment mu (Debye): 1.9543
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 948.3848
Zero-point vibrational energy (Hartree): 0.119541
Internal energy at 0 K (Hartree): -399.82287
Internal energy at 298.15 K (Hartree): -399.814917
Enthalpy at 298.15 K (Hartree): -399.813973
Free energy at 298.15 K (Hartree): -399.855482
Heat capacity at 298.15 K (cal/mol K): 29.076
Atomization energy at 0 K (kcal/mol): -1489.7565667201
Atomization energy at 298.15 K (kcal/mol): -1498.097416348
Atomization enthalpy at 298.15 K (kcal/mol): -1506.394967855
Atomization free energy at 298.15 K (kcal/mol): -1389.585422523