Molecule SMILES: CC1(C)CC1CN1CC1
Rotational constants A, B, C (GHz): 3.88388, 0.80053, 0.76833
Dipole moment mu (Debye): 1.0068
Isotropic polarizability alpha (Bohr^3): 90.98
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1636.349
Zero-point vibrational energy (Hartree): 0.216064
Internal energy at 0 K (Hartree): -368.37327
Internal energy at 298.15 K (Hartree): -368.363151
Enthalpy at 298.15 K (Hartree): -368.362207
Free energy at 298.15 K (Hartree): -368.408514
Heat capacity at 298.15 K (cal/mol K): 38.202
Atomization energy at 0 K (kcal/mol): -2203.2706952421
Atomization energy at 298.15 K (kcal/mol): -2218.2512175991
Atomization enthalpy at 298.15 K (kcal/mol): -2231.885105642
Atomization free energy at 298.15 K (kcal/mol): -2042.6522365841