Molecule SMILES: O=CCC1N=CNC1=O
Rotational constants A, B, C (GHz): 3.37417, 1.06013, 0.83715
Dipole moment mu (Debye): 5.0751
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1283.6448
Zero-point vibrational energy (Hartree): 0.112433
Internal energy at 0 K (Hartree): -453.997939
Internal energy at 298.15 K (Hartree): -453.989667
Enthalpy at 298.15 K (Hartree): -453.988723
Free energy at 298.15 K (Hartree): -454.032307
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1547.161717549
Atomization energy at 298.15 K (kcal/mol): -1555.3023918061
Atomization enthalpy at 298.15 K (kcal/mol): -1563.599315804
Atomization free energy at 298.15 K (kcal/mol): -1445.342734718