Molecule SMILES: CNc1nc(co1)CO
Rotational constants A, B, C (GHz): 6.24205, 0.84512, 0.75483
Dipole moment mu (Debye): 1.0518
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1479.2841
Zero-point vibrational energy (Hartree): 0.136005
Internal energy at 0 K (Hartree): -455.166962
Internal energy at 298.15 K (Hartree): -455.157665
Enthalpy at 298.15 K (Hartree): -455.156721
Free energy at 298.15 K (Hartree): -455.201799
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1652.882551342
Atomization energy at 298.15 K (kcal/mol): -1662.157134362
Atomization enthalpy at 298.15 K (kcal/mol): -1671.64005037
Atomization free energy at 298.15 K (kcal/mol): -1537.98690846