Molecule SMILES: CNc1cc(c[nH]1)CO
Rotational constants A, B, C (GHz): 5.439, 0.79786, 0.73354
Dipole moment mu (Debye): 2.843
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1561.5204
Zero-point vibrational energy (Hartree): 0.160288
Internal energy at 0 K (Hartree): -419.224691
Internal energy at 298.15 K (Hartree): -419.215193
Enthalpy at 298.15 K (Hartree): -419.214249
Free energy at 298.15 K (Hartree): -419.259904
Heat capacity at 298.15 K (cal/mol K): 34.412
Atomization energy at 0 K (kcal/mol): -1825.441251252
Atomization energy at 298.15 K (kcal/mol): -1836.3674379601
Atomization enthalpy at 298.15 K (kcal/mol): -1847.036345978
Atomization free energy at 298.15 K (kcal/mol): -1697.666613654