Molecule SMILES: Cc1nn(c(=NC)o1)C
Rotational constants A, B, C (GHz): 2.37081, 1.48383, 0.92877
Dipole moment mu (Debye): 1.743
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1272.2182
Zero-point vibrational energy (Hartree): 0.146041
Internal energy at 0 K (Hartree): -435.284162
Internal energy at 298.15 K (Hartree): -435.274178
Enthalpy at 298.15 K (Hartree): -435.273234
Free energy at 298.15 K (Hartree): -435.320465
Heat capacity at 298.15 K (cal/mol K): 33.586
Atomization energy at 0 K (kcal/mol): -1714.155667647
Atomization energy at 298.15 K (kcal/mol): -1723.887704728
Atomization enthalpy at 298.15 K (kcal/mol): -1733.963616741
Atomization free energy at 298.15 K (kcal/mol): -1593.442388826