Molecule SMILES: OC1(CNC(=O)C1)C=O
Rotational constants A, B, C (GHz): 3.26251, 1.12281, 1.08412
Dipole moment mu (Debye): 2.4637
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1144.2149
Zero-point vibrational energy (Hartree): 0.123866
Internal energy at 0 K (Hartree): -475.075561
Internal energy at 298.15 K (Hartree): -475.067252
Enthalpy at 298.15 K (Hartree): -475.066308
Free energy at 298.15 K (Hartree): -475.108764
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1607.798539728
Atomization energy at 298.15 K (kcal/mol): -1616.804548896
Atomization enthalpy at 298.15 K (kcal/mol): -1625.694468899
Atomization free energy at 298.15 K (kcal/mol): -1498.615111273