Molecule SMILES: Cc1c(onc1O)CO
Rotational constants A, B, C (GHz): 2.96207, 1.27374, 0.92825
Dipole moment mu (Debye): 1.0741
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1208.1029
Zero-point vibrational energy (Hartree): 0.123564
Internal energy at 0 K (Hartree): -475.020231
Internal energy at 298.15 K (Hartree): -475.011364
Enthalpy at 298.15 K (Hartree): -475.01042
Free energy at 298.15 K (Hartree): -475.054181
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1573.0784667581
Atomization energy at 298.15 K (kcal/mol): -1581.7343259041
Atomization enthalpy at 298.15 K (kcal/mol): -1590.6242459071
Atomization free energy at 298.15 K (kcal/mol): -1464.3637875261