Molecule SMILES: COC1C(O)C1NC=O
Rotational constants A, B, C (GHz): 2.15134, 1.44752, 1.04694
Dipole moment mu (Debye): 1.7747
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1178.6546
Zero-point vibrational energy (Hartree): 0.146391
Internal energy at 0 K (Hartree): -476.20688
Internal energy at 298.15 K (Hartree): -476.197425
Enthalpy at 298.15 K (Hartree): -476.196481
Free energy at 298.15 K (Hartree): -476.241503
Heat capacity at 298.15 K (cal/mol K): 33.802
Atomization energy at 0 K (kcal/mol): -1689.8597741851
Atomization energy at 298.15 K (kcal/mol): -1699.923763527
Atomization enthalpy at 298.15 K (kcal/mol): -1709.99967554
Atomization free energy at 298.15 K (kcal/mol): -1568.196446738