Molecule SMILES: CNc1nc(on1)OC
Rotational constants A, B, C (GHz): 6.62548, 0.9024, 0.80334
Dipole moment mu (Debye): 0.7238
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1404.2218
Zero-point vibrational energy (Hartree): 0.124308
Internal energy at 0 K (Hartree): -471.200983
Internal energy at 298.15 K (Hartree): -471.192025
Enthalpy at 298.15 K (Hartree): -471.191081
Free energy at 298.15 K (Hartree): -471.235125
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1525.626863687
Atomization energy at 298.15 K (kcal/mol): -1534.224992005
Atomization enthalpy at 298.15 K (kcal/mol): -1543.114912008
Atomization free energy at 298.15 K (kcal/mol): -1416.672476017