Molecule SMILES: C1CC1c2c(onn2)N
Rotational constants A, B, C (GHz): 2.99441, 1.39295, 1.00479
Dipole moment mu (Debye): 4.9484
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1143.8721
Zero-point vibrational energy (Hartree): 0.124208
Internal energy at 0 K (Hartree): -434.036136
Internal energy at 298.15 K (Hartree): -434.027921
Enthalpy at 298.15 K (Hartree): -434.026977
Free energy at 298.15 K (Hartree): -434.06956
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1558.859740327
Atomization energy at 298.15 K (kcal/mol): -1567.924735341
Atomization enthalpy at 298.15 K (kcal/mol): -1576.814655344
Atomization free energy at 298.15 K (kcal/mol): -1449.710824867