Molecule SMILES: CNc1c([nH]cn1)CO
Rotational constants A, B, C (GHz): 2.68573, 1.22689, 0.8782
Dipole moment mu (Debye): 3.2759
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1314.3218
Zero-point vibrational energy (Hartree): 0.148796
Internal energy at 0 K (Hartree): -435.288266
Internal energy at 298.15 K (Hartree): -435.278933
Enthalpy at 298.15 K (Hartree): -435.277989
Free energy at 298.15 K (Hartree): -435.323258
Heat capacity at 298.15 K (cal/mol K): 33.271
Atomization energy at 0 K (kcal/mol): -1716.7309645831
Atomization energy at 298.15 K (kcal/mol): -1726.871510023
Atomization enthalpy at 298.15 K (kcal/mol): -1736.947422036
Atomization free energy at 298.15 K (kcal/mol): -1595.195021463