Molecule SMILES: CNc1ccc([nH]1)CO
Rotational constants A, B, C (GHz): 3.26139, 0.97783, 0.80946
Dipole moment mu (Debye): 1.6066
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1446.4074
Zero-point vibrational energy (Hartree): 0.160521
Internal energy at 0 K (Hartree): -419.228425
Internal energy at 298.15 K (Hartree): -419.219048
Enthalpy at 298.15 K (Hartree): -419.218104
Free energy at 298.15 K (Hartree): -419.263396
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -1827.7843698581
Atomization energy at 298.15 K (kcal/mol): -1838.7864851551
Atomization enthalpy at 298.15 K (kcal/mol): -1849.455393173
Atomization free energy at 298.15 K (kcal/mol): -1699.8578750821