Molecule SMILES: OC12CNC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.71194, 1.58139, 1.31447
Dipole moment mu (Debye): 5.2729
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 989.9851
Zero-point vibrational energy (Hartree): 0.125307
Internal energy at 0 K (Hartree): -475.027351
Internal energy at 298.15 K (Hartree): -475.019677
Enthalpy at 298.15 K (Hartree): -475.018733
Free energy at 298.15 K (Hartree): -475.059588
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1577.5463308381
Atomization energy at 298.15 K (kcal/mol): -1586.950808221
Atomization enthalpy at 298.15 K (kcal/mol): -1595.840728224
Atomization free energy at 298.15 K (kcal/mol): -1467.756728689