Molecule SMILES: COC12CC1NC(=O)C2
Rotational constants A, B, C (GHz): 3.54731, 1.198, 1.01247
Dipole moment mu (Debye): 3.4141
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1188.5468
Zero-point vibrational energy (Hartree): 0.147705
Internal energy at 0 K (Hartree): -439.102627
Internal energy at 298.15 K (Hartree): -439.094296
Enthalpy at 298.15 K (Hartree): -439.093352
Free energy at 298.15 K (Hartree): -439.135589
Heat capacity at 298.15 K (cal/mol K): 31.72
Atomization energy at 0 K (kcal/mol): -1761.115931171
Atomization energy at 298.15 K (kcal/mol): -1771.8858681381
Atomization enthalpy at 298.15 K (kcal/mol): -1781.961780151
Atomization free energy at 298.15 K (kcal/mol): -1638.6663349471