Molecule SMILES: OCC1=CON=NC1=O
Rotational constants A, B, C (GHz): 3.10309, 0.71648, 0.60508
Dipole moment mu (Debye): 4.5123
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1703.4918
Zero-point vibrational energy (Hartree): 0.082106
Internal energy at 0 K (Hartree): -489.928817
Internal energy at 298.15 K (Hartree): -489.917062
Enthalpy at 298.15 K (Hartree): -489.916117
Free energy at 298.15 K (Hartree): -489.972703
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1367.453807602
Atomization energy at 298.15 K (kcal/mol): -1371.631135015
Atomization enthalpy at 298.15 K (kcal/mol): -1378.741439494
Atomization free energy at 298.15 K (kcal/mol): -1284.7223935331