Molecule SMILES: NC(=O)C1CC2(O)CC12
Rotational constants A, B, C (GHz): 3.99635, 1.03126, 1.02381
Dipole moment mu (Debye): 2.2703
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1218.5997
Zero-point vibrational energy (Hartree): 0.147097
Internal energy at 0 K (Hartree): -439.085061
Internal energy at 298.15 K (Hartree): -439.076122
Enthalpy at 298.15 K (Hartree): -439.075177
Free energy at 298.15 K (Hartree): -439.118962
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1750.093108077
Atomization energy at 298.15 K (kcal/mol): -1760.481519572
Atomization enthalpy at 298.15 K (kcal/mol): -1770.556804076
Atomization free energy at 298.15 K (kcal/mol): -1628.232742804