Molecule SMILES: CN1C2C1C1C2N1C
Rotational constants A, B, C (GHz): 5.86155, 1.40627, 1.36772
Dipole moment mu (Debye): 2.094
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.1888
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 988.5598
Zero-point vibrational energy (Hartree): 0.152454
Internal energy at 0 K (Hartree): -343.857239
Internal energy at 298.15 K (Hartree): -343.84982
Enthalpy at 298.15 K (Hartree): -343.848876
Free energy at 298.15 K (Hartree): -343.888258
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -1635.385717895
Atomization energy at 298.15 K (kcal/mol): -1646.7279430701
Atomization enthalpy at 298.15 K (kcal/mol): -1656.804482592
Atomization free energy at 298.15 K (kcal/mol): -1514.362449628