Molecule SMILES: OC1=COC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.26325, 1.479, 1.01773
Dipole moment mu (Debye): 3.7316
Isotropic polarizability alpha (Bohr^3): 61.23
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1043.2248
Zero-point vibrational energy (Hartree): 0.077172
Internal energy at 0 K (Hartree): -509.801467
Internal energy at 298.15 K (Hartree): -509.794087
Enthalpy at 298.15 K (Hartree): -509.793143
Free energy at 298.15 K (Hartree): -509.833695
Heat capacity at 298.15 K (cal/mol K): 27.122
Atomization energy at 0 K (kcal/mol): -1299.8114749471
Atomization energy at 298.15 K (kcal/mol): -1305.845601491
Atomization enthalpy at 298.15 K (kcal/mol): -1312.363537474
Atomization free energy at 298.15 K (kcal/mol): -1216.502125089