Molecule SMILES: OC1CCC23CCC12N3
Rotational constants A, B, C (GHz): 2.52821, 1.82111, 1.44994
Dipole moment mu (Debye): 2.7214
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 989.4831
Zero-point vibrational energy (Hartree): 0.173076
Internal energy at 0 K (Hartree): -403.102536
Internal energy at 298.15 K (Hartree): -403.094825
Enthalpy at 298.15 K (Hartree): -403.093881
Free energy at 298.15 K (Hartree): -403.13423
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1897.3920607011
Atomization energy at 298.15 K (kcal/mol): -1910.3287862451
Atomization enthalpy at 298.15 K (kcal/mol): -1921.590690268
Atomization free energy at 298.15 K (kcal/mol): -1761.0318449651