Molecule SMILES: CCC1CN(C)CC1=O
Rotational constants A, B, C (GHz): 2.40039, 1.29832, 1.03515
Dipole moment mu (Debye): 2.195
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1278.6742
Zero-point vibrational energy (Hartree): 0.193657
Internal energy at 0 K (Hartree): -404.365769
Internal energy at 298.15 K (Hartree): -404.356052
Enthalpy at 298.15 K (Hartree): -404.355108
Free energy at 298.15 K (Hartree): -404.400959
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -2062.230517384
Atomization energy at 298.15 K (kcal/mol): -2075.685565362
Atomization enthalpy at 298.15 K (kcal/mol): -2088.133461395
Atomization free energy at 298.15 K (kcal/mol): -1914.69311134