Molecule SMILES: CC(O)C1N=COC1=O
Rotational constants A, B, C (GHz): 2.65585, 1.52074, 1.22712
Dipole moment mu (Debye): 1.1
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1041.352
Zero-point vibrational energy (Hartree): 0.123931
Internal energy at 0 K (Hartree): -475.068106
Internal energy at 298.15 K (Hartree): -475.059833
Enthalpy at 298.15 K (Hartree): -475.058889
Free energy at 298.15 K (Hartree): -475.101262
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1603.1204601331
Atomization energy at 298.15 K (kcal/mol): -1612.149059625
Atomization enthalpy at 298.15 K (kcal/mol): -1621.038979628
Atomization free energy at 298.15 K (kcal/mol): -1493.9075387551