Molecule SMILES: O=CC1CCCC(=O)N1
Rotational constants A, B, C (GHz): 2.5159, 1.34898, 0.92628
Dipole moment mu (Debye): 5.0683
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1231.8473
Zero-point vibrational energy (Hartree): 0.148641
Internal energy at 0 K (Hartree): -439.146137
Internal energy at 298.15 K (Hartree): -439.137792
Enthalpy at 298.15 K (Hartree): -439.136847
Free energy at 298.15 K (Hartree): -439.179652
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1788.4188477611
Atomization energy at 298.15 K (kcal/mol): -1799.179999602
Atomization enthalpy at 298.15 K (kcal/mol): -1809.255284106
Atomization free energy at 298.15 K (kcal/mol): -1666.316264014