Molecule SMILES: c1c(con1)N2CCC2
Rotational constants A, B, C (GHz): 5.06968, 1.04462, 0.89362
Dipole moment mu (Debye): 4.2904
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1263.0586
Zero-point vibrational energy (Hartree): 0.137786
Internal energy at 0 K (Hartree): -417.969712
Internal energy at 298.15 K (Hartree): -417.96219
Enthalpy at 298.15 K (Hartree): -417.961246
Free energy at 298.15 K (Hartree): -418.002548
Heat capacity at 298.15 K (cal/mol K): 27.879
Atomization energy at 0 K (kcal/mol): -1665.7822538551
Atomization energy at 298.15 K (kcal/mol): -1676.1712928591
Atomization enthalpy at 298.15 K (kcal/mol): -1685.654208867
Atomization free energy at 298.15 K (kcal/mol): -1549.886989136