Molecule SMILES: CCC(=O)N1CCC1C
Rotational constants A, B, C (GHz): 3.10183, 1.04551, 0.8339
Dipole moment mu (Debye): 3.5284
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1464.3411
Zero-point vibrational energy (Hartree): 0.19292
Internal energy at 0 K (Hartree): -404.381397
Internal energy at 298.15 K (Hartree): -404.371034
Enthalpy at 298.15 K (Hartree): -404.370089
Free energy at 298.15 K (Hartree): -404.418004
Heat capacity at 298.15 K (cal/mol K): 36.548
Atomization energy at 0 K (kcal/mol): -2072.037228036
Atomization energy at 298.15 K (kcal/mol): -2085.0869052
Atomization enthalpy at 298.15 K (kcal/mol): -2097.534173724
Atomization free energy at 298.15 K (kcal/mol): -1925.389002245