Molecule SMILES: CCC12CN(C)C1CO2
Rotational constants A, B, C (GHz): 2.76788, 1.29524, 1.03873
Dipole moment mu (Debye): 1.982
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1266.2832
Zero-point vibrational energy (Hartree): 0.193316
Internal energy at 0 K (Hartree): -404.303882
Internal energy at 298.15 K (Hartree): -404.294612
Enthalpy at 298.15 K (Hartree): -404.293668
Free energy at 298.15 K (Hartree): -404.337788
Heat capacity at 298.15 K (cal/mol K): 35.022
Atomization energy at 0 K (kcal/mol): -2023.395867901
Atomization energy at 298.15 K (kcal/mol): -2037.131412402
Atomization enthalpy at 298.15 K (kcal/mol): -2049.579308435
Atomization free energy at 298.15 K (kcal/mol): -1875.052740301