Molecule SMILES: CCCC(C)CN1CC1
Rotational constants A, B, C (GHz): 4.60719, 0.61761, 0.57229
Dipole moment mu (Debye): 0.9164
Isotropic polarizability alpha (Bohr^3): 94.27
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 2058.7661
Zero-point vibrational energy (Hartree): 0.239243
Internal energy at 0 K (Hartree): -369.591225
Internal energy at 298.15 K (Hartree): -369.580143
Enthalpy at 298.15 K (Hartree): -369.579199
Free energy at 298.15 K (Hartree): -369.62823
Heat capacity at 298.15 K (cal/mol K): 40.385
Atomization energy at 0 K (kcal/mol): -2339.6967994231
Atomization energy at 298.15 K (kcal/mol): -2355.8501361011
Atomization enthalpy at 298.15 K (kcal/mol): -2370.670016154
Atomization free energy at 298.15 K (kcal/mol): -2166.8124223421