Molecule SMILES: Cc1c(c(on1)N)CO
Rotational constants A, B, C (GHz): 2.20571, 1.60463, 0.96995
Dipole moment mu (Debye): 2.6546
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1186.3147
Zero-point vibrational energy (Hartree): 0.135995
Internal energy at 0 K (Hartree): -455.147022
Internal energy at 298.15 K (Hartree): -455.138054
Enthalpy at 298.15 K (Hartree): -455.13711
Free energy at 298.15 K (Hartree): -455.1806
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1640.370021882
Atomization energy at 298.15 K (kcal/mol): -1649.851055363
Atomization enthalpy at 298.15 K (kcal/mol): -1659.333971371
Atomization free energy at 298.15 K (kcal/mol): -1524.684345169