Molecule SMILES: CCc1ncc(nn1)N
Rotational constants A, B, C (GHz): 4.71992, 1.0297, 0.90492
Dipole moment mu (Debye): 3.1969
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1305.2282
Zero-point vibrational energy (Hartree): 0.136975
Internal energy at 0 K (Hartree): -414.215122
Internal energy at 298.15 K (Hartree): -414.206671
Enthalpy at 298.15 K (Hartree): -414.205726
Free energy at 298.15 K (Hartree): -414.248807
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1658.904127706
Atomization energy at 298.15 K (kcal/mol): -1668.70958334
Atomization enthalpy at 298.15 K (kcal/mol): -1678.191871839
Atomization free energy at 298.15 K (kcal/mol): -1543.181427962