Molecule SMILES: CCC1CN1C(=O)CC
Rotational constants A, B, C (GHz): 2.83226, 1.03178, 0.82374
Dipole moment mu (Debye): 3.0752
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1495.2054
Zero-point vibrational energy (Hartree): 0.192285
Internal energy at 0 K (Hartree): -404.364034
Internal energy at 298.15 K (Hartree): -404.353593
Enthalpy at 298.15 K (Hartree): -404.352649
Free energy at 298.15 K (Hartree): -404.40039
Heat capacity at 298.15 K (cal/mol K): 37.285
Atomization energy at 0 K (kcal/mol): -2061.141789269
Atomization energy at 298.15 K (kcal/mol): -2074.1425207311
Atomization enthalpy at 298.15 K (kcal/mol): -2086.590416764
Atomization free energy at 298.15 K (kcal/mol): -1914.3360587191