Molecule SMILES: c1coc2c1nccn2
Rotational constants A, B, C (GHz): 4.0304, 1.7924, 1.24066
Dipole moment mu (Debye): 1.0703
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 906.3743
Zero-point vibrational energy (Hartree): 0.093726
Internal energy at 0 K (Hartree): -415.678905
Internal energy at 298.15 K (Hartree): -415.673297
Enthalpy at 298.15 K (Hartree): -415.672352
Free energy at 298.15 K (Hartree): -415.708808
Heat capacity at 298.15 K (cal/mol K): 22.614
Atomization energy at 0 K (kcal/mol): -1483.98348392
Atomization energy at 298.15 K (kcal/mol): -1492.0193641741
Atomization enthalpy at 298.15 K (kcal/mol): -1499.129668653
Atomization free energy at 298.15 K (kcal/mol): -1392.9896588481