Molecule SMILES: C1CC23CCCC12N3
Rotational constants A, B, C (GHz): 3.7276, 2.1504, 1.86151
Dipole moment mu (Debye): 1.4214
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 809.7822
Zero-point vibrational energy (Hartree): 0.168798
Internal energy at 0 K (Hartree): -327.893105
Internal energy at 298.15 K (Hartree): -327.886614
Enthalpy at 298.15 K (Hartree): -327.885669
Free energy at 298.15 K (Hartree): -327.923214
Heat capacity at 298.15 K (cal/mol K): 27.087
Atomization energy at 0 K (kcal/mol): -1806.496127033
Atomization energy at 298.15 K (kcal/mol): -1819.3098608131
Atomization enthalpy at 298.15 K (kcal/mol): -1829.978768831
Atomization free energy at 298.15 K (kcal/mol): -1678.524451609