Molecule SMILES: CNc1ncc(o1)CO
Rotational constants A, B, C (GHz): 4.60644, 0.90288, 0.79693
Dipole moment mu (Debye): 2.7143
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1434.9762
Zero-point vibrational energy (Hartree): 0.136384
Internal energy at 0 K (Hartree): -455.169442
Internal energy at 298.15 K (Hartree): -455.160266
Enthalpy at 298.15 K (Hartree): -455.159321
Free energy at 298.15 K (Hartree): -455.204044
Heat capacity at 298.15 K (cal/mol K): 32.235
Atomization energy at 0 K (kcal/mol): -1654.438773662
Atomization energy at 298.15 K (kcal/mol): -1663.789285271
Atomization enthalpy at 298.15 K (kcal/mol): -1673.27157377
Atomization free energy at 298.15 K (kcal/mol): -1539.395666165