Molecule SMILES: C1C(COCO1)NC=O
Rotational constants A, B, C (GHz): 3.73707, 0.9504, 0.86441
Dipole moment mu (Debye): 4.3047
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1343.6101
Zero-point vibrational energy (Hartree): 0.149366
Internal energy at 0 K (Hartree): -476.242434
Internal energy at 298.15 K (Hartree): -476.234121
Enthalpy at 298.15 K (Hartree): -476.233176
Free energy at 298.15 K (Hartree): -476.276453
Heat capacity at 298.15 K (cal/mol K): 30.416
Atomization energy at 0 K (kcal/mol): -1712.1702291711
Atomization energy at 298.15 K (kcal/mol): -1722.9508337911
Atomization enthalpy at 298.15 K (kcal/mol): -1733.026118295
Atomization free energy at 298.15 K (kcal/mol): -1590.127886288