Molecule SMILES: CNc1c(cc[nH]1)CO
Rotational constants A, B, C (GHz): 1.83032, 1.74555, 0.97105
Dipole moment mu (Debye): 1.8071
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1235.3809
Zero-point vibrational energy (Hartree): 0.160759
Internal energy at 0 K (Hartree): -419.227713
Internal energy at 298.15 K (Hartree): -419.218431
Enthalpy at 298.15 K (Hartree): -419.217487
Free energy at 298.15 K (Hartree): -419.262095
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -1827.33758345
Atomization energy at 298.15 K (kcal/mol): -1838.3993121021
Atomization enthalpy at 298.15 K (kcal/mol): -1849.06822012
Atomization free energy at 298.15 K (kcal/mol): -1699.041485873