Molecule SMILES: Cc1nnc(n1C)C
Rotational constants A, B, C (GHz): 3.45797, 2.02828, 1.30994
Dipole moment mu (Debye): 5.7921
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 939.8263
Zero-point vibrational energy (Hartree): 0.142073
Internal energy at 0 K (Hartree): -360.080645
Internal energy at 298.15 K (Hartree): -360.072037
Enthalpy at 298.15 K (Hartree): -360.071093
Free energy at 298.15 K (Hartree): -360.115082
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1626.970822205
Atomization energy at 298.15 K (kcal/mol): -1636.677758926
Atomization enthalpy at 298.15 K (kcal/mol): -1646.161302443
Atomization free energy at 298.15 K (kcal/mol): -1514.469753667