Molecule SMILES: CCCC1CN1CC
Rotational constants A, B, C (GHz): 4.92561, 0.85108, 0.78307
Dipole moment mu (Debye): 1.2181
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1572.7636
Zero-point vibrational energy (Hartree): 0.210818
Internal energy at 0 K (Hartree): -330.306256
Internal energy at 298.15 K (Hartree): -330.296381
Enthalpy at 298.15 K (Hartree): -330.295436
Free energy at 298.15 K (Hartree): -330.341481
Heat capacity at 298.15 K (cal/mol K): 35.623
Atomization energy at 0 K (kcal/mol): -2065.0668580641
Atomization energy at 298.15 K (kcal/mol): -2079.3113123641
Atomization enthalpy at 298.15 K (kcal/mol): -2092.352204402
Atomization free energy at 298.15 K (kcal/mol): -1913.5635951401