Molecule SMILES: COC1=NC2C(N)C2N1
Rotational constants A, B, C (GHz): 3.35945, 1.25276, 1.19149
Dipole moment mu (Debye): 2.1295
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1119.1012
Zero-point vibrational energy (Hartree): 0.149411
Internal energy at 0 K (Hartree): -435.249681
Internal energy at 298.15 K (Hartree): -435.241109
Enthalpy at 298.15 K (Hartree): -435.240165
Free energy at 298.15 K (Hartree): -435.282787
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -1692.5185298181
Atomization energy at 298.15 K (kcal/mol): -1703.136609607
Atomization enthalpy at 298.15 K (kcal/mol): -1713.21252162
Atomization free energy at 298.15 K (kcal/mol): -1569.799104724