Molecule SMILES: c1coc2c1C(=NC2)N
Rotational constants A, B, C (GHz): 3.40515, 1.60292, 1.09828
Dipole moment mu (Debye): 2.4457
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1028.5382
Zero-point vibrational energy (Hartree): 0.115996
Internal energy at 0 K (Hartree): -416.842222
Internal energy at 298.15 K (Hartree): -416.835397
Enthalpy at 298.15 K (Hartree): -416.834452
Free energy at 298.15 K (Hartree): -416.873216
Heat capacity at 298.15 K (cal/mol K): 27.219
Atomization energy at 0 K (kcal/mol): -1586.123751359
Atomization energy at 298.15 K (kcal/mol): -1595.173058648
Atomization enthalpy at 298.15 K (kcal/mol): -1603.469355137
Atomization free energy at 298.15 K (kcal/mol): -1482.443576834