Molecule SMILES: CNc1cnc([nH]1)OC
Rotational constants A, B, C (GHz): 5.13683, 0.88941, 0.80082
Dipole moment mu (Debye): 1.8771
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1457.0483
Zero-point vibrational energy (Hartree): 0.148572
Internal energy at 0 K (Hartree): -435.287022
Internal energy at 298.15 K (Hartree): -435.277694
Enthalpy at 298.15 K (Hartree): -435.27675
Free energy at 298.15 K (Hartree): -435.321862
Heat capacity at 298.15 K (cal/mol K): 32.998
Atomization energy at 0 K (kcal/mol): -1715.950343387
Atomization energy at 298.15 K (kcal/mol): -1726.094026372
Atomization enthalpy at 298.15 K (kcal/mol): -1736.169938385
Atomization free energy at 298.15 K (kcal/mol): -1594.319018899