Molecule SMILES: CCC12C3C4CC1N2C34
Rotational constants A, B, C (GHz): 3.74823, 1.42255, 1.29494
Dipole moment mu (Debye): 1.6694
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1065.4823
Zero-point vibrational energy (Hartree): 0.172716
Internal energy at 0 K (Hartree): -365.965632
Internal energy at 298.15 K (Hartree): -365.958227
Enthalpy at 298.15 K (Hartree): -365.957283
Free energy at 298.15 K (Hartree): -365.9974
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1948.1594213281
Atomization energy at 298.15 K (kcal/mol): -1961.2887921351
Atomization enthalpy at 298.15 K (kcal/mol): -1972.550696158
Atomization free energy at 298.15 K (kcal/mol): -1812.1016649301