Molecule SMILES: CCC1N(C)CCC1=O
Rotational constants A, B, C (GHz): 1.90132, 1.54908, 1.05248
Dipole moment mu (Debye): 2.3797
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1262.2791
Zero-point vibrational energy (Hartree): 0.193786
Internal energy at 0 K (Hartree): -404.370229
Internal energy at 298.15 K (Hartree): -404.360603
Enthalpy at 298.15 K (Hartree): -404.359659
Free energy at 298.15 K (Hartree): -404.40494
Heat capacity at 298.15 K (cal/mol K): 35.799
Atomization energy at 0 K (kcal/mol): -2065.029207524
Atomization energy at 298.15 K (kcal/mol): -2078.5413588211
Atomization enthalpy at 298.15 K (kcal/mol): -2090.989254854
Atomization free energy at 298.15 K (kcal/mol): -1917.191224669