Molecule SMILES: CC1OC2C(NC=O)C12
Rotational constants A, B, C (GHz): 3.1535, 1.11958, 0.99301
Dipole moment mu (Debye): 2.8852
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1236.0776
Zero-point vibrational energy (Hartree): 0.147274
Internal energy at 0 K (Hartree): -439.064327
Internal energy at 298.15 K (Hartree): -439.055843
Enthalpy at 298.15 K (Hartree): -439.054899
Free energy at 298.15 K (Hartree): -439.098076
Heat capacity at 298.15 K (cal/mol K): 31.533
Atomization energy at 0 K (kcal/mol): -1737.082336471
Atomization energy at 298.15 K (kcal/mol): -1747.756264561
Atomization enthalpy at 298.15 K (kcal/mol): -1757.832176574
Atomization free energy at 298.15 K (kcal/mol): -1615.1265898301