Molecule SMILES: CCC(C)CC1CN1C
Rotational constants A, B, C (GHz): 2.96279, 0.78656, 0.72342
Dipole moment mu (Debye): 1.2368
Isotropic polarizability alpha (Bohr^3): 93.52
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1753.2017
Zero-point vibrational energy (Hartree): 0.238982
Internal energy at 0 K (Hartree): -369.589801
Internal energy at 298.15 K (Hartree): -369.578664
Enthalpy at 298.15 K (Hartree): -369.577719
Free energy at 298.15 K (Hartree): -369.626706
Heat capacity at 298.15 K (cal/mol K): 41.021
Atomization energy at 0 K (kcal/mol): -2338.8032266071
Atomization energy at 298.15 K (kcal/mol): -2354.9220502901
Atomization enthalpy at 298.15 K (kcal/mol): -2369.741302834
Atomization free energy at 298.15 K (kcal/mol): -2165.8560986261