Molecule SMILES: Cc1c(cno1)CO
Rotational constants A, B, C (GHz): 3.24791, 1.76338, 1.20761
Dipole moment mu (Debye): 4.2807
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 967.4195
Zero-point vibrational energy (Hartree): 0.118324
Internal energy at 0 K (Hartree): -399.793505
Internal energy at 298.15 K (Hartree): -399.785532
Enthalpy at 298.15 K (Hartree): -399.784588
Free energy at 298.15 K (Hartree): -399.826886
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1471.3297649351
Atomization energy at 298.15 K (kcal/mol): -1479.658064383
Atomization enthalpy at 298.15 K (kcal/mol): -1487.95561589
Atomization free energy at 298.15 K (kcal/mol): -1371.641175159