Molecule SMILES: c1c-2cocnc2cn1
Rotational constants A, B, C (GHz): 4.13806, 1.67169, 1.19068
Dipole moment mu (Debye): 3.9533
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1415
Electronic spatial extent r2 (Bohr^2): 930.1322
Zero-point vibrational energy (Hartree): 0.092917
Internal energy at 0 K (Hartree): -415.64179
Internal energy at 298.15 K (Hartree): -415.635914
Enthalpy at 298.15 K (Hartree): -415.63497
Free energy at 298.15 K (Hartree): -415.671995
Heat capacity at 298.15 K (cal/mol K): 23.328
Atomization energy at 0 K (kcal/mol): -1460.693487385
Atomization energy at 298.15 K (kcal/mol): -1468.5611952271
Atomization enthalpy at 298.15 K (kcal/mol): -1475.672127215
Atomization free energy at 298.15 K (kcal/mol): -1369.889170031