Molecule SMILES: CNc1cnc(o1)CO
Rotational constants A, B, C (GHz): 3.29751, 1.04346, 0.84837
Dipole moment mu (Debye): 3.0794
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1360.9346
Zero-point vibrational energy (Hartree): 0.136298
Internal energy at 0 K (Hartree): -455.161539
Internal energy at 298.15 K (Hartree): -455.152392
Enthalpy at 298.15 K (Hartree): -455.151448
Free energy at 298.15 K (Hartree): -455.196694
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1649.479570035
Atomization energy at 298.15 K (kcal/mol): -1658.8482794051
Atomization enthalpy at 298.15 K (kcal/mol): -1668.331195413
Atomization free energy at 298.15 K (kcal/mol): -1534.783475015