Molecule SMILES: NC(=O)C12CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.50505, 1.50385, 1.253
Dipole moment mu (Debye): 2.672
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 992.6151
Zero-point vibrational energy (Hartree): 0.124576
Internal energy at 0 K (Hartree): -437.84954
Internal energy at 298.15 K (Hartree): -437.842052
Enthalpy at 298.15 K (Hartree): -437.841108
Free energy at 298.15 K (Hartree): -437.88177
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1602.644180802
Atomization energy at 298.15 K (kcal/mol): -1612.166002368
Atomization enthalpy at 298.15 K (kcal/mol): -1621.055922371
Atomization free energy at 298.15 K (kcal/mol): -1493.1062097621