Molecule SMILES: CCC(CC)C1CN1C
Rotational constants A, B, C (GHz): 1.95373, 1.15886, 0.8544
Dipole moment mu (Debye): 1.2454
Isotropic polarizability alpha (Bohr^3): 93.18
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1529.5175
Zero-point vibrational energy (Hartree): 0.239018
Internal energy at 0 K (Hartree): -369.588489
Internal energy at 298.15 K (Hartree): -369.577361
Enthalpy at 298.15 K (Hartree): -369.576417
Free energy at 298.15 K (Hartree): -369.624812
Heat capacity at 298.15 K (cal/mol K): 41.123
Atomization energy at 0 K (kcal/mol): -2337.979934799
Atomization energy at 298.15 K (kcal/mol): -2354.1044060631
Atomization enthalpy at 298.15 K (kcal/mol): -2368.924286116
Atomization free energy at 298.15 K (kcal/mol): -2164.6675965801