Molecule SMILES: CCC1N(C)CC11CO1
Rotational constants A, B, C (GHz): 2.2119, 1.36955, 0.94451
Dipole moment mu (Debye): 1.1095
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1325.5689
Zero-point vibrational energy (Hartree): 0.192547
Internal energy at 0 K (Hartree): -404.304768
Internal energy at 298.15 K (Hartree): -404.295123
Enthalpy at 298.15 K (Hartree): -404.294179
Free energy at 298.15 K (Hartree): -404.339328
Heat capacity at 298.15 K (cal/mol K): 35.933
Atomization energy at 0 K (kcal/mol): -2023.9518408751
Atomization energy at 298.15 K (kcal/mol): -2037.4520695011
Atomization enthalpy at 298.15 K (kcal/mol): -2049.899965534
Atomization free energy at 298.15 K (kcal/mol): -1876.0191041611