Molecule SMILES: c1cnc-2occnc12
Rotational constants A, B, C (GHz): 3.92363, 1.81471, 1.24082
Dipole moment mu (Debye): 2.094
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0959
HOMO-LUMO gap (Hartree): 0.1412
Electronic spatial extent r2 (Bohr^2): 907.3719
Zero-point vibrational energy (Hartree): 0.092902
Internal energy at 0 K (Hartree): -415.640248
Internal energy at 298.15 K (Hartree): -415.634464
Enthalpy at 298.15 K (Hartree): -415.633519
Free energy at 298.15 K (Hartree): -415.670271
Heat capacity at 298.15 K (cal/mol K): 23.29
Atomization energy at 0 K (kcal/mol): -1459.725868507
Atomization energy at 298.15 K (kcal/mol): -1467.651307177
Atomization enthalpy at 298.15 K (kcal/mol): -1474.761611656
Atomization free energy at 298.15 K (kcal/mol): -1368.807344515