Molecule SMILES: OCC1=NC(CO1)C=O
Rotational constants A, B, C (GHz): 3.4606, 1.032, 0.88158
Dipole moment mu (Debye): 2.105
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1290.644
Zero-point vibrational energy (Hartree): 0.123329
Internal energy at 0 K (Hartree): -475.040205
Internal energy at 298.15 K (Hartree): -475.031395
Enthalpy at 298.15 K (Hartree): -475.030451
Free energy at 298.15 K (Hartree): -475.07494
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1585.6123315241
Atomization energy at 298.15 K (kcal/mol): -1594.303958683
Atomization enthalpy at 298.15 K (kcal/mol): -1603.1938786861
Atomization free energy at 298.15 K (kcal/mol): -1477.390246857