Molecule SMILES: Cc1c(c(c[nH]1)CO)N
Rotational constants A, B, C (GHz): 3.15534, 1.14957, 0.85408
Dipole moment mu (Debye): 1.5321
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.172
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1344.1546
Zero-point vibrational energy (Hartree): 0.159019
Internal energy at 0 K (Hartree): -419.233631
Internal energy at 298.15 K (Hartree): -419.223471
Enthalpy at 298.15 K (Hartree): -419.222526
Free energy at 298.15 K (Hartree): -419.269237
Heat capacity at 298.15 K (cal/mol K): 36.294
Atomization energy at 0 K (kcal/mol): -1831.051181712
Atomization energy at 298.15 K (kcal/mol): -1841.5619574621
Atomization enthalpy at 298.15 K (kcal/mol): -1852.230237971
Atomization free energy at 298.15 K (kcal/mol): -1703.523155151