Molecule SMILES: C1NC11CCCC2NC12
Rotational constants A, B, C (GHz): 2.69327, 1.58835, 1.2171
Dipole moment mu (Debye): 2.16
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1094.7001
Zero-point vibrational energy (Hartree): 0.186443
Internal energy at 0 K (Hartree): -383.236847
Internal energy at 298.15 K (Hartree): -383.229205
Enthalpy at 298.15 K (Hartree): -383.22826
Free energy at 298.15 K (Hartree): -383.268726
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1969.402483505
Atomization energy at 298.15 K (kcal/mol): -1983.271059914
Atomization enthalpy at 298.15 K (kcal/mol): -1995.125332433
Atomization free energy at 298.15 K (kcal/mol): -1826.4207928011