Molecule SMILES: COc1cncnc1
Rotational constants A, B, C (GHz): 5.35277, 1.61724, 1.25191
Dipole moment mu (Debye): 3.2164
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 917.314
Zero-point vibrational energy (Hartree): 0.109487
Internal energy at 0 K (Hartree): -378.760347
Internal energy at 298.15 K (Hartree): -378.753715
Enthalpy at 298.15 K (Hartree): -378.752771
Free energy at 298.15 K (Hartree): -378.791322
Heat capacity at 298.15 K (cal/mol K): 24.281
Atomization energy at 0 K (kcal/mol): -1438.5945029321
Atomization energy at 298.15 K (kcal/mol): -1446.875739205
Atomization enthalpy at 298.15 K (kcal/mol): -1454.580294707
Atomization free energy at 298.15 K (kcal/mol): -1344.029524141