Molecule SMILES: CC1NC(=O)C2(O)CC12
Rotational constants A, B, C (GHz): 2.75392, 1.54795, 1.13732
Dipole moment mu (Debye): 3.5784
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1090.5734
Zero-point vibrational energy (Hartree): 0.14807
Internal energy at 0 K (Hartree): -439.120155
Internal energy at 298.15 K (Hartree): -439.111815
Enthalpy at 298.15 K (Hartree): -439.110871
Free energy at 298.15 K (Hartree): -439.152636
Heat capacity at 298.15 K (cal/mol K): 32.521
Atomization energy at 0 K (kcal/mol): -1772.1149089231
Atomization energy at 298.15 K (kcal/mol): -1782.879198309
Atomization enthalpy at 298.15 K (kcal/mol): -1792.955110322
Atomization free energy at 298.15 K (kcal/mol): -1649.36348087