Molecule SMILES: CCC1NC(=O)C1CC
Rotational constants A, B, C (GHz): 2.45063, 1.10978, 0.82716
Dipole moment mu (Debye): 3.7041
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1471.6749
Zero-point vibrational energy (Hartree): 0.193283
Internal energy at 0 K (Hartree): -404.386584
Internal energy at 298.15 K (Hartree): -404.37633
Enthalpy at 298.15 K (Hartree): -404.375386
Free energy at 298.15 K (Hartree): -404.422303
Heat capacity at 298.15 K (cal/mol K): 37.053
Atomization energy at 0 K (kcal/mol): -2075.2921172191
Atomization energy at 298.15 K (kcal/mol): -2088.410192864
Atomization enthalpy at 298.15 K (kcal/mol): -2100.858088897
Atomization free energy at 298.15 K (kcal/mol): -1928.086663436