Molecule SMILES: CCC12NC1C1NC21
Rotational constants A, B, C (GHz): 4.21855, 1.63532, 1.46359
Dipole moment mu (Debye): 2.9083
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 930.0108
Zero-point vibrational energy (Hartree): 0.153791
Internal energy at 0 K (Hartree): -343.874711
Internal energy at 298.15 K (Hartree): -343.867297
Enthalpy at 298.15 K (Hartree): -343.866353
Free energy at 298.15 K (Hartree): -343.906291
Heat capacity at 298.15 K (cal/mol K): 29.012
Atomization energy at 0 K (kcal/mol): -1646.349555143
Atomization energy at 298.15 K (kcal/mol): -1657.6949178631
Atomization enthalpy at 298.15 K (kcal/mol): -1667.771457385
Atomization free energy at 298.15 K (kcal/mol): -1525.678319425