Molecule SMILES: COC1C(NC1=O)C=O
Rotational constants A, B, C (GHz): 2.65581, 1.19249, 0.90719
Dipole moment mu (Debye): 2.7114
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1262.466
Zero-point vibrational energy (Hartree): 0.121852
Internal energy at 0 K (Hartree): -475.029688
Internal energy at 298.15 K (Hartree): -475.020447
Enthalpy at 298.15 K (Hartree): -475.019503
Free energy at 298.15 K (Hartree): -475.064625
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1579.0128193711
Atomization energy at 298.15 K (kcal/mol): -1587.4339901511
Atomization enthalpy at 298.15 K (kcal/mol): -1596.323910154
Atomization free energy at 298.15 K (kcal/mol): -1470.917491522