Molecule SMILES: CCCc1ncn(n1)C
Rotational constants A, B, C (GHz): 5.3048, 0.77977, 0.72093
Dipole moment mu (Debye): 2.7209
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1646.7268
Zero-point vibrational energy (Hartree): 0.172018
Internal energy at 0 K (Hartree): -399.371085
Internal energy at 298.15 K (Hartree): -399.361614
Enthalpy at 298.15 K (Hartree): -399.36067
Free energy at 298.15 K (Hartree): -399.406651
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1905.033865303
Atomization energy at 298.15 K (kcal/mol): -1916.865547498
Atomization enthalpy at 298.15 K (kcal/mol): -1928.127451521
Atomization free energy at 298.15 K (kcal/mol): -1770.7431742491