Molecule SMILES: c1conc1N2CCC2
Rotational constants A, B, C (GHz): 5.07088, 1.08046, 0.91768
Dipole moment mu (Debye): 3.3325
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1241.413
Zero-point vibrational energy (Hartree): 0.137935
Internal energy at 0 K (Hartree): -417.979391
Internal energy at 298.15 K (Hartree): -417.971867
Enthalpy at 298.15 K (Hartree): -417.970923
Free energy at 298.15 K (Hartree): -418.01209
Heat capacity at 298.15 K (cal/mol K): 27.911
Atomization energy at 0 K (kcal/mol): -1671.855913466
Atomization energy at 298.15 K (kcal/mol): -1682.243697452
Atomization enthalpy at 298.15 K (kcal/mol): -1691.72661346
Atomization free energy at 298.15 K (kcal/mol): -1555.874680014