Molecule SMILES: c1c(non1)N2CCC2
Rotational constants A, B, C (GHz): 5.16708, 1.07233, 0.91416
Dipole moment mu (Debye): 4.9747
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1226.5171
Zero-point vibrational energy (Hartree): 0.125883
Internal energy at 0 K (Hartree): -434.003144
Internal energy at 298.15 K (Hartree): -433.995732
Enthalpy at 298.15 K (Hartree): -433.994788
Free energy at 298.15 K (Hartree): -434.03585
Heat capacity at 298.15 K (cal/mol K): 26.983
Atomization energy at 0 K (kcal/mol): -1538.156963399
Atomization energy at 298.15 K (kcal/mol): -1547.72584814
Atomization enthalpy at 298.15 K (kcal/mol): -1556.6157681431
Atomization free energy at 298.15 K (kcal/mol): -1428.557496477