Molecule SMILES: c1c(non1)CN2CC2
Rotational constants A, B, C (GHz): 5.06978, 0.91689, 0.87883
Dipole moment mu (Debye): 3.8334
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1316.6864
Zero-point vibrational energy (Hartree): 0.124876
Internal energy at 0 K (Hartree): -433.989745
Internal energy at 298.15 K (Hartree): -433.9821
Enthalpy at 298.15 K (Hartree): -433.981155
Free energy at 298.15 K (Hartree): -434.023364
Heat capacity at 298.15 K (cal/mol K): 27.637
Atomization energy at 0 K (kcal/mol): -1529.748970308
Atomization energy at 298.15 K (kcal/mol): -1539.171645452
Atomization enthalpy at 298.15 K (kcal/mol): -1548.060937946
Atomization free energy at 298.15 K (kcal/mol): -1420.722419103