Molecule SMILES: c1coc2n1nnn2
Rotational constants A, B, C (GHz): 5.79022, 2.4188, 1.7061
Dipole moment mu (Debye): 6.1285
Isotropic polarizability alpha (Bohr^3): 52.6
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 657.5523
Zero-point vibrational energy (Hartree): 0.063252
Internal energy at 0 K (Hartree): -409.604015
Internal energy at 298.15 K (Hartree): -409.599094
Enthalpy at 298.15 K (Hartree): -409.59815
Free energy at 298.15 K (Hartree): -409.633018
Heat capacity at 298.15 K (cal/mol K): 18.655
Atomization energy at 0 K (kcal/mol): -1043.62904317
Atomization energy at 298.15 K (kcal/mol): -1049.428481348
Atomization enthalpy at 298.15 K (kcal/mol): -1054.76105283
Atomization free energy at 298.15 K (kcal/mol): -973.952326337