Molecule SMILES: OC1C2CC11NC(=O)C21
Rotational constants A, B, C (GHz): 3.41625, 1.37741, 1.26843
Dipole moment mu (Debye): 3.1733
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1010.3442
Zero-point vibrational energy (Hartree): 0.124633
Internal energy at 0 K (Hartree): -437.776046
Internal energy at 298.15 K (Hartree): -437.768914
Enthalpy at 298.15 K (Hartree): -437.76797
Free energy at 298.15 K (Hartree): -437.807349
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1556.5260343561
Atomization energy at 298.15 K (kcal/mol): -1566.271249126
Atomization enthalpy at 298.15 K (kcal/mol): -1575.161169129
Atomization free energy at 298.15 K (kcal/mol): -1446.406362473