Molecule SMILES: C1OC1C1=CN=CN=N1
Rotational constants A, B, C (GHz): 4.63446, 1.18369, 1.00567
Dipole moment mu (Debye): 2.1526
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1118.0309
Zero-point vibrational energy (Hartree): 0.10235
Internal energy at 0 K (Hartree): -432.845356
Internal energy at 298.15 K (Hartree): -432.838394
Enthalpy at 298.15 K (Hartree): -432.83745
Free energy at 298.15 K (Hartree): -432.877427
Heat capacity at 298.15 K (cal/mol K): 25.401
Atomization energy at 0 K (kcal/mol): -1439.486193221
Atomization energy at 298.15 K (kcal/mol): -1447.5603515241
Atomization enthalpy at 298.15 K (kcal/mol): -1455.264279517
Atomization free energy at 298.15 K (kcal/mol): -1342.8592198561