Molecule SMILES: OC1C(=O)C2NCC12O
Rotational constants A, B, C (GHz): 2.24819, 1.58862, 1.45015
Dipole moment mu (Debye): 3.4049
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 986.6879
Zero-point vibrational energy (Hartree): 0.123053
Internal energy at 0 K (Hartree): -474.975252
Internal energy at 298.15 K (Hartree): -474.966856
Enthalpy at 298.15 K (Hartree): -474.965912
Free energy at 298.15 K (Hartree): -475.008351
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1544.8537394471
Atomization energy at 298.15 K (kcal/mol): -1553.805155332
Atomization enthalpy at 298.15 K (kcal/mol): -1562.695075335
Atomization free energy at 298.15 K (kcal/mol): -1435.605050056