Molecule SMILES: NC(=O)C1CCC11CO1
Rotational constants A, B, C (GHz): 2.613, 1.43737, 1.02381
Dipole moment mu (Debye): 4.4126
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1161.845
Zero-point vibrational energy (Hartree): 0.146857
Internal energy at 0 K (Hartree): -439.085975
Internal energy at 298.15 K (Hartree): -439.077072
Enthalpy at 298.15 K (Hartree): -439.076128
Free energy at 298.15 K (Hartree): -439.120466
Heat capacity at 298.15 K (cal/mol K): 32.845
Atomization energy at 0 K (kcal/mol): -1750.6666513031
Atomization energy at 298.15 K (kcal/mol): -1761.077653122
Atomization enthalpy at 298.15 K (kcal/mol): -1771.153565135
Atomization free energy at 298.15 K (kcal/mol): -1629.1765163401