Molecule SMILES: C1C2C3C4CCC2C1N34
Rotational constants A, B, C (GHz): 3.05361, 2.05776, 1.65658
Dipole moment mu (Debye): 1.6338
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 892.2708
Zero-point vibrational energy (Hartree): 0.176451
Internal energy at 0 K (Hartree): -365.981318
Internal energy at 298.15 K (Hartree): -365.975197
Enthalpy at 298.15 K (Hartree): -365.974252
Free energy at 298.15 K (Hartree): -366.011519
Heat capacity at 298.15 K (cal/mol K): 26.772
Atomization energy at 0 K (kcal/mol): -1958.002527502
Atomization energy at 298.15 K (kcal/mol): -1971.9376198651
Atomization enthalpy at 298.15 K (kcal/mol): -1983.198896379
Atomization free energy at 298.15 K (kcal/mol): -1820.9614645011