Molecule SMILES: OC1C2NCC(=O)C12O
Rotational constants A, B, C (GHz): 2.21512, 1.80589, 1.39805
Dipole moment mu (Debye): 3.3767
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 968.0839
Zero-point vibrational energy (Hartree): 0.12392
Internal energy at 0 K (Hartree): -475.005802
Internal energy at 298.15 K (Hartree): -474.997627
Enthalpy at 298.15 K (Hartree): -474.996683
Free energy at 298.15 K (Hartree): -475.038376
Heat capacity at 298.15 K (cal/mol K): 31.173
Atomization energy at 0 K (kcal/mol): -1564.0241393971
Atomization energy at 298.15 K (kcal/mol): -1573.1142347711
Atomization enthalpy at 298.15 K (kcal/mol): -1582.004154774
Atomization free energy at 298.15 K (kcal/mol): -1454.446007781