Molecule SMILES: CNc1nc(co1)OC
Rotational constants A, B, C (GHz): 4.79354, 0.96501, 0.81461
Dipole moment mu (Debye): 2.2172
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1395.1087
Zero-point vibrational energy (Hartree): 0.135824
Internal energy at 0 K (Hartree): -455.16373
Internal energy at 298.15 K (Hartree): -455.154481
Enthalpy at 298.15 K (Hartree): -455.153537
Free energy at 298.15 K (Hartree): -455.198536
Heat capacity at 298.15 K (cal/mol K): 32.243
Atomization energy at 0 K (kcal/mol): -1650.854442254
Atomization energy at 298.15 K (kcal/mol): -1660.159145706
Atomization enthalpy at 298.15 K (kcal/mol): -1669.642061714
Atomization free energy at 298.15 K (kcal/mol): -1535.939346593