Molecule SMILES: O=C1CCC23CCC12N3
Rotational constants A, B, C (GHz): 2.67498, 1.80538, 1.37213
Dipole moment mu (Debye): 2.9345
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 977.9655
Zero-point vibrational energy (Hartree): 0.149843
Internal energy at 0 K (Hartree): -401.926776
Internal energy at 298.15 K (Hartree): -401.919587
Enthalpy at 298.15 K (Hartree): -401.918642
Free energy at 298.15 K (Hartree): -401.958213
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1787.4436987751
Atomization energy at 298.15 K (kcal/mol): -1798.930878529
Atomization enthalpy at 298.15 K (kcal/mol): -1809.006163033
Atomization free energy at 298.15 K (kcal/mol): -1664.2931749981