Molecule SMILES: c1c(onn1)N2CC2
Rotational constants A, B, C (GHz): 6.40147, 1.54658, 1.31003
Dipole moment mu (Debye): 4.9276
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 878.2923
Zero-point vibrational energy (Hartree): 0.095944
Internal energy at 0 K (Hartree): -394.723692
Internal energy at 298.15 K (Hartree): -394.717178
Enthalpy at 298.15 K (Hartree): -394.716233
Free energy at 298.15 K (Hartree): -394.754917
Heat capacity at 298.15 K (cal/mol K): 23.567
Atomization energy at 0 K (kcal/mol): -1266.988989193
Atomization energy at 298.15 K (kcal/mol): -1274.455091275
Atomization enthalpy at 298.15 K (kcal/mol): -1281.566023263
Atomization free energy at 298.15 K (kcal/mol): -1178.958261619