Molecule SMILES: c1cncc2c1ocn2
Rotational constants A, B, C (GHz): 4.12499, 1.71338, 1.21056
Dipole moment mu (Debye): 2.5384
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 919.4103
Zero-point vibrational energy (Hartree): 0.09411
Internal energy at 0 K (Hartree): -415.688884
Internal energy at 298.15 K (Hartree): -415.683266
Enthalpy at 298.15 K (Hartree): -415.682321
Free energy at 298.15 K (Hartree): -415.718843
Heat capacity at 298.15 K (cal/mol K): 22.42
Atomization energy at 0 K (kcal/mol): -1490.245396231
Atomization energy at 298.15 K (kcal/mol): -1498.275001395
Atomization enthalpy at 298.15 K (kcal/mol): -1505.385305874
Atomization free energy at 298.15 K (kcal/mol): -1399.286711663