Molecule SMILES: CC1N(C)C11CC(=O)C1
Rotational constants A, B, C (GHz): 3.14422, 1.05878, 0.9982
Dipole moment mu (Debye): 2.8781
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1292.4909
Zero-point vibrational energy (Hartree): 0.167948
Internal energy at 0 K (Hartree): -403.127086
Internal energy at 298.15 K (Hartree): -403.117618
Enthalpy at 298.15 K (Hartree): -403.116674
Free energy at 298.15 K (Hartree): -403.161541
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -1912.7974066511
Atomization energy at 298.15 K (kcal/mol): -1924.6315988821
Atomization enthalpy at 298.15 K (kcal/mol): -1935.893502905
Atomization free energy at 298.15 K (kcal/mol): -1778.169743264