Molecule SMILES: COC(=O)CNC=O
Rotational constants A, B, C (GHz): 7.20285, 0.90321, 0.81065
Dipole moment mu (Debye): 3.6395
Isotropic polarizability alpha (Bohr^3): 59.88
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1335.8558
Zero-point vibrational energy (Hartree): 0.117325
Internal energy at 0 K (Hartree): -436.993677
Internal energy at 298.15 K (Hartree): -436.98471
Enthalpy at 298.15 K (Hartree): -436.983765
Free energy at 298.15 K (Hartree): -437.029318
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1460.2636437201
Atomization energy at 298.15 K (kcal/mol): -1467.967571713
Atomization enthalpy at 298.15 K (kcal/mol): -1476.264495711
Atomization free energy at 298.15 K (kcal/mol): -1361.737200612