Molecule SMILES: ON=C1C=CNC1C=O
Rotational constants A, B, C (GHz): 2.75847, 1.32974, 0.99281
Dipole moment mu (Debye): 0.8713
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1147.9658
Zero-point vibrational energy (Hartree): 0.112406
Internal energy at 0 K (Hartree): -453.919724
Internal energy at 298.15 K (Hartree): -453.911602
Enthalpy at 298.15 K (Hartree): -453.910657
Free energy at 298.15 K (Hartree): -453.952757
Heat capacity at 298.15 K (cal/mol K): 29.844
Atomization energy at 0 K (kcal/mol): -1498.081101114
Atomization energy at 298.15 K (kcal/mol): -1506.315901721
Atomization enthalpy at 298.15 K (kcal/mol): -1514.61219821
Atomization free energy at 298.15 K (kcal/mol): -1395.4243937681