Molecule SMILES: N=C1ON=C(CC=O)O1
Rotational constants A, B, C (GHz): 6.71677, 0.83833, 0.75589
Dipole moment mu (Debye): 1.0889
Isotropic polarizability alpha (Bohr^3): 62.37
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1382.0048
Zero-point vibrational energy (Hartree): 0.087373
Internal energy at 0 K (Hartree): -489.874747
Internal energy at 298.15 K (Hartree): -489.866801
Enthalpy at 298.15 K (Hartree): -489.865857
Free energy at 298.15 K (Hartree): -489.908874
Heat capacity at 298.15 K (cal/mol K): 27.434
Atomization energy at 0 K (kcal/mol): -1333.5243959721
Atomization energy at 298.15 K (kcal/mol): -1340.0919051661
Atomization enthalpy at 298.15 K (kcal/mol): -1347.202837154
Atomization free energy at 298.15 K (kcal/mol): -1244.6691215721