Molecule SMILES: C1C2C3CCC1C1C3N21
Rotational constants A, B, C (GHz): 2.724, 2.15491, 1.93663
Dipole moment mu (Debye): 1.8401
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 852.761
Zero-point vibrational energy (Hartree): 0.176838
Internal energy at 0 K (Hartree): -366.000147
Internal energy at 298.15 K (Hartree): -365.994205
Enthalpy at 298.15 K (Hartree): -365.993261
Free energy at 298.15 K (Hartree): -366.029978
Heat capacity at 298.15 K (cal/mol K): 26.536
Atomization energy at 0 K (kcal/mol): -1969.8178944631
Atomization energy at 298.15 K (kcal/mol): -1983.8653109371
Atomization enthalpy at 298.15 K (kcal/mol): -1995.12721496
Atomization free energy at 298.15 K (kcal/mol): -1832.5446531321