Molecule SMILES: COC1C(CO)NC1=O
Rotational constants A, B, C (GHz): 2.44808, 1.22673, 0.89898
Dipole moment mu (Debye): 2.9186
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1298.0584
Zero-point vibrational energy (Hartree): 0.146155
Internal energy at 0 K (Hartree): -476.219188
Internal energy at 298.15 K (Hartree): -476.209474
Enthalpy at 298.15 K (Hartree): -476.20853
Free energy at 298.15 K (Hartree): -476.254397
Heat capacity at 298.15 K (cal/mol K): 33.987
Atomization energy at 0 K (kcal/mol): -1697.5831549571
Atomization energy at 298.15 K (kcal/mol): -1707.4846194681
Atomization enthalpy at 298.15 K (kcal/mol): -1717.5605314811
Atomization free energy at 298.15 K (kcal/mol): -1576.287547784