Molecule SMILES: c1coc-2cncc2n1
Rotational constants A, B, C (GHz): 3.98747, 1.74679, 1.21468
Dipole moment mu (Debye): 3.7987
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.1038
HOMO-LUMO gap (Hartree): 0.1155
Electronic spatial extent r2 (Bohr^2): 919.9205
Zero-point vibrational energy (Hartree): 0.092467
Internal energy at 0 K (Hartree): -415.621795
Internal energy at 298.15 K (Hartree): -415.615911
Enthalpy at 298.15 K (Hartree): -415.614967
Free energy at 298.15 K (Hartree): -415.651946
Heat capacity at 298.15 K (cal/mol K): 23.548
Atomization energy at 0 K (kcal/mol): -1448.1464449301
Atomization energy at 298.15 K (kcal/mol): -1456.0091327
Atomization enthalpy at 298.15 K (kcal/mol): -1463.120064688
Atomization free energy at 298.15 K (kcal/mol): -1357.30824209