Molecule SMILES: Cn1c(nc(n1)OC)N
Rotational constants A, B, C (GHz): 3.57256, 1.19036, 0.9044
Dipole moment mu (Debye): 3.7632
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1270.2216
Zero-point vibrational energy (Hartree): 0.136958
Internal energy at 0 K (Hartree): -451.348158
Internal energy at 298.15 K (Hartree): -451.338905
Enthalpy at 298.15 K (Hartree): -451.33796
Free energy at 298.15 K (Hartree): -451.382504
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1605.709562267
Atomization energy at 298.15 K (kcal/mol): -1615.011128174
Atomization enthalpy at 298.15 K (kcal/mol): -1624.493416673
Atomization free energy at 298.15 K (kcal/mol): -1490.1456223