Molecule SMILES: CCCC12NC1C1NC21
Rotational constants A, B, C (GHz): 4.02862, 0.93588, 0.87368
Dipole moment mu (Debye): 2.8543
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1430.5877
Zero-point vibrational energy (Hartree): 0.182149
Internal energy at 0 K (Hartree): -383.163362
Internal energy at 298.15 K (Hartree): -383.15459
Enthalpy at 298.15 K (Hartree): -383.153646
Free energy at 298.15 K (Hartree): -383.197232
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -1923.28998464
Atomization energy at 298.15 K (kcal/mol): -1936.449475879
Atomization enthalpy at 298.15 K (kcal/mol): -1948.304375907
Atomization free energy at 298.15 K (kcal/mol): -1781.557664355