Molecule SMILES: C1CN1C1CC=CC1
Rotational constants A, B, C (GHz): 5.24178, 1.39881, 1.16724
Dipole moment mu (Debye): 0.988
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1045.3418
Zero-point vibrational energy (Hartree): 0.166892
Internal energy at 0 K (Hartree): -327.904732
Internal energy at 298.15 K (Hartree): -327.897354
Enthalpy at 298.15 K (Hartree): -327.89641
Free energy at 298.15 K (Hartree): -327.936788
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -1813.792174176
Atomization energy at 298.15 K (kcal/mol): -1826.049307473
Atomization enthalpy at 298.15 K (kcal/mol): -1836.718843
Atomization free energy at 298.15 K (kcal/mol): -1687.042258775