Molecule SMILES: CNc1cc(n[nH]1)CO
Rotational constants A, B, C (GHz): 3.437, 0.96512, 0.78497
Dipole moment mu (Debye): 4.325
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1446.4611
Zero-point vibrational energy (Hartree): 0.148841
Internal energy at 0 K (Hartree): -435.272391
Internal energy at 298.15 K (Hartree): -435.263043
Enthalpy at 298.15 K (Hartree): -435.262098
Free energy at 298.15 K (Hartree): -435.307419
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -1706.7692592081
Atomization energy at 298.15 K (kcal/mol): -1716.900392013
Atomization enthalpy at 298.15 K (kcal/mol): -1726.975676517
Atomization free energy at 298.15 K (kcal/mol): -1585.255906412