Molecule SMILES: CC12CC3CN1C23
Rotational constants A, B, C (GHz): 5.32142, 2.85064, 2.44073
Dipole moment mu (Debye): 1.6011
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 622.1287
Zero-point vibrational energy (Hartree): 0.138081
Internal energy at 0 K (Hartree): -288.578155
Internal energy at 298.15 K (Hartree): -288.572298
Enthalpy at 298.15 K (Hartree): -288.571354
Free energy at 298.15 K (Hartree): -288.607328
Heat capacity at 298.15 K (cal/mol K): 23.414
Atomization energy at 0 K (kcal/mol): -1513.052838345
Atomization energy at 298.15 K (kcal/mol): -1523.59812709
Atomization enthalpy at 298.15 K (kcal/mol): -1532.489302111
Atomization free energy at 298.15 K (kcal/mol): -1406.991894674