Molecule SMILES: CC12CC3CC1N23
Rotational constants A, B, C (GHz): 5.45213, 2.82377, 2.40274
Dipole moment mu (Debye): 1.6544
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 625.3227
Zero-point vibrational energy (Hartree): 0.138325
Internal energy at 0 K (Hartree): -288.590006
Internal energy at 298.15 K (Hartree): -288.584129
Enthalpy at 298.15 K (Hartree): -288.583185
Free energy at 298.15 K (Hartree): -288.619206
Heat capacity at 298.15 K (cal/mol K): 23.365
Atomization energy at 0 K (kcal/mol): -1520.4894475041
Atomization energy at 298.15 K (kcal/mol): -1531.0221860691
Atomization enthalpy at 298.15 K (kcal/mol): -1539.91336109
Atomization free energy at 298.15 K (kcal/mol): -1414.4454465761