Molecule SMILES: c1cnc-2ocncc12
Rotational constants A, B, C (GHz): 4.06604, 1.75343, 1.22511
Dipole moment mu (Debye): 1.8728
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1488
Electronic spatial extent r2 (Bohr^2): 913.6544
Zero-point vibrational energy (Hartree): 0.093309
Internal energy at 0 K (Hartree): -415.654731
Internal energy at 298.15 K (Hartree): -415.648926
Enthalpy at 298.15 K (Hartree): -415.647981
Free energy at 298.15 K (Hartree): -415.684829
Heat capacity at 298.15 K (cal/mol K): 23.073
Atomization energy at 0 K (kcal/mol): -1468.8140813541
Atomization energy at 298.15 K (kcal/mol): -1476.7263423351
Atomization enthalpy at 298.15 K (kcal/mol): -1483.836646814
Atomization free energy at 298.15 K (kcal/mol): -1377.942620537