Molecule SMILES: CCC(CC)CN1CC1
Rotational constants A, B, C (GHz): 1.93869, 0.99228, 0.74661
Dipole moment mu (Debye): 1.0178
Isotropic polarizability alpha (Bohr^3): 93.87
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1690.7646
Zero-point vibrational energy (Hartree): 0.239292
Internal energy at 0 K (Hartree): -369.59083
Internal energy at 298.15 K (Hartree): -369.579739
Enthalpy at 298.15 K (Hartree): -369.578795
Free energy at 298.15 K (Hartree): -369.627891
Heat capacity at 298.15 K (cal/mol K): 40.415
Atomization energy at 0 K (kcal/mol): -2339.448933368
Atomization energy at 298.15 K (kcal/mol): -2355.5966224651
Atomization enthalpy at 298.15 K (kcal/mol): -2370.416502518
Atomization free energy at 298.15 K (kcal/mol): -2166.5996967911