Molecule SMILES: OC12COC1=NCC2=O
Rotational constants A, B, C (GHz): 2.54497, 1.81744, 1.34991
Dipole moment mu (Debye): 1.4131
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 933.3476
Zero-point vibrational energy (Hartree): 0.100055
Internal energy at 0 K (Hartree): -473.78773
Internal energy at 298.15 K (Hartree): -473.780027
Enthalpy at 298.15 K (Hartree): -473.779083
Free energy at 298.15 K (Hartree): -473.820178
Heat capacity at 298.15 K (cal/mol K): 28.193
Atomization energy at 0 K (kcal/mol): -1427.5246166631
Atomization energy at 298.15 K (kcal/mol): -1435.133790797
Atomization enthalpy at 298.15 K (kcal/mol): -1442.83771879
Atomization free energy at 298.15 K (kcal/mol): -1331.238380685