Molecule SMILES: CCC(C)CCN1CC1
Rotational constants A, B, C (GHz): 4.22008, 0.60411, 0.55797
Dipole moment mu (Debye): 1.0385
Isotropic polarizability alpha (Bohr^3): 94.27
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 2105.9413
Zero-point vibrational energy (Hartree): 0.239263
Internal energy at 0 K (Hartree): -369.59108
Internal energy at 298.15 K (Hartree): -369.580005
Enthalpy at 298.15 K (Hartree): -369.579061
Free energy at 298.15 K (Hartree): -369.628236
Heat capacity at 298.15 K (cal/mol K): 40.373
Atomization energy at 0 K (kcal/mol): -2339.605810618
Atomization energy at 298.15 K (kcal/mol): -2355.7635398591
Atomization enthalpy at 298.15 K (kcal/mol): -2370.583419912
Atomization free energy at 298.15 K (kcal/mol): -2166.8161873961