Molecule SMILES: CC(=O)OC=NCC=O
Rotational constants A, B, C (GHz): 6.08007, 0.55178, 0.53109
Dipole moment mu (Debye): 3.2818
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 2005.0451
Zero-point vibrational energy (Hartree): 0.119781
Internal energy at 0 K (Hartree): -475.061813
Internal energy at 298.15 K (Hartree): -475.051788
Enthalpy at 298.15 K (Hartree): -475.050844
Free energy at 298.15 K (Hartree): -475.098939
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1599.171545996
Atomization energy at 298.15 K (kcal/mol): -1607.10074972
Atomization enthalpy at 298.15 K (kcal/mol): -1615.990669723
Atomization free energy at 298.15 K (kcal/mol): -1492.449835348