Molecule SMILES: CC1N(C)C(C)C11CO1
Rotational constants A, B, C (GHz): 2.3064, 1.47014, 1.16067
Dipole moment mu (Debye): 2.3703
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1189.8617
Zero-point vibrational energy (Hartree): 0.191946
Internal energy at 0 K (Hartree): -404.302941
Internal energy at 298.15 K (Hartree): -404.29314
Enthalpy at 298.15 K (Hartree): -404.292195
Free energy at 298.15 K (Hartree): -404.337017
Heat capacity at 298.15 K (cal/mol K): 36.936
Atomization energy at 0 K (kcal/mol): -2022.805381932
Atomization energy at 298.15 K (kcal/mol): -2036.2077191541
Atomization enthalpy at 298.15 K (kcal/mol): -2048.654987678
Atomization free energy at 298.15 K (kcal/mol): -1874.568930862