Molecule SMILES: COc1coc(n1)CN
Rotational constants A, B, C (GHz): 4.28324, 0.95837, 0.81894
Dipole moment mu (Debye): 1.4527
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1397.2768
Zero-point vibrational energy (Hartree): 0.136373
Internal energy at 0 K (Hartree): -455.156095
Internal energy at 298.15 K (Hartree): -455.147013
Enthalpy at 298.15 K (Hartree): -455.146068
Free energy at 298.15 K (Hartree): -455.19107
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1646.0634110391
Atomization energy at 298.15 K (kcal/mol): -1655.4729084941
Atomization enthalpy at 298.15 K (kcal/mol): -1664.9551969931
Atomization free energy at 298.15 K (kcal/mol): -1531.254364399