Molecule SMILES: CC(C)CCCN1CC1
Rotational constants A, B, C (GHz): 4.68538, 0.53947, 0.5211
Dipole moment mu (Debye): 1.0303
Isotropic polarizability alpha (Bohr^3): 94.54
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 2258.4864
Zero-point vibrational energy (Hartree): 0.239123
Internal energy at 0 K (Hartree): -369.59293
Internal energy at 298.15 K (Hartree): -369.581866
Enthalpy at 298.15 K (Hartree): -369.580922
Free energy at 298.15 K (Hartree): -369.630218
Heat capacity at 298.15 K (cal/mol K): 40.351
Atomization energy at 0 K (kcal/mol): -2340.7667022681
Atomization energy at 298.15 K (kcal/mol): -2356.9313341081
Atomization enthalpy at 298.15 K (kcal/mol): -2371.751214161
Atomization free energy at 298.15 K (kcal/mol): -2168.0599102341