Molecule SMILES: c1coc2n1cc(n2)N
Rotational constants A, B, C (GHz): 5.39263, 1.33971, 1.07447
Dipole moment mu (Debye): 3.3849
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1038.2026
Zero-point vibrational energy (Hartree): 0.104012
Internal energy at 0 K (Hartree): -432.898227
Internal energy at 298.15 K (Hartree): -432.891405
Enthalpy at 298.15 K (Hartree): -432.890461
Free energy at 298.15 K (Hartree): -432.929172
Heat capacity at 298.15 K (cal/mol K): 26.905
Atomization energy at 0 K (kcal/mol): -1472.66322156
Atomization energy at 298.15 K (kcal/mol): -1480.8252311231
Atomization enthalpy at 298.15 K (kcal/mol): -1488.529159116
Atomization free energy at 298.15 K (kcal/mol): -1375.329673061