Molecule SMILES: OC12CC1C1NC(=O)C21
Rotational constants A, B, C (GHz): 3.06791, 1.51165, 1.29317
Dipole moment mu (Debye): 2.7461
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 987.7224
Zero-point vibrational energy (Hartree): 0.124635
Internal energy at 0 K (Hartree): -437.854468
Internal energy at 298.15 K (Hartree): -437.847112
Enthalpy at 298.15 K (Hartree): -437.846168
Free energy at 298.15 K (Hartree): -437.886032
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1605.736545154
Atomization energy at 298.15 K (kcal/mol): -1615.3411979081
Atomization enthalpy at 298.15 K (kcal/mol): -1624.231117911
Atomization free energy at 298.15 K (kcal/mol): -1495.7806531201