Molecule SMILES: CCC12NC1CC1NC21
Rotational constants A, B, C (GHz): 2.70314, 1.41377, 1.27096
Dipole moment mu (Debye): 2.672
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1126.1497
Zero-point vibrational energy (Hartree): 0.184514
Internal energy at 0 K (Hartree): -383.226061
Internal energy at 298.15 K (Hartree): -383.217929
Enthalpy at 298.15 K (Hartree): -383.216985
Free energy at 298.15 K (Hartree): -383.258582
Heat capacity at 298.15 K (cal/mol K): 32.55
Atomization energy at 0 K (kcal/mol): -1962.6341714311
Atomization energy at 298.15 K (kcal/mol): -1976.1952684301
Atomization enthalpy at 298.15 K (kcal/mol): -1988.050168458
Atomization free energy at 298.15 K (kcal/mol): -1820.055341505