Molecule SMILES: CC1N(C)CC11CO1
Rotational constants A, B, C (GHz): 3.70485, 1.6566, 1.33109
Dipole moment mu (Debye): 2.3809
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 982.0635
Zero-point vibrational energy (Hartree): 0.163972
Internal energy at 0 K (Hartree): -365.012004
Internal energy at 298.15 K (Hartree): -365.003675
Enthalpy at 298.15 K (Hartree): -365.00273
Free energy at 298.15 K (Hartree): -365.044476
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1744.430466861
Atomization energy at 298.15 K (kcal/mol): -1756.09021159
Atomization enthalpy at 298.15 K (kcal/mol): -1766.759119608
Atomization free energy at 298.15 K (kcal/mol): -1617.685571532