Molecule SMILES: C1CC(=O)NC(=O)OC1
Rotational constants A, B, C (GHz): 2.32659, 1.69781, 1.05898
Dipole moment mu (Debye): 3.7512
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1086.7528
Zero-point vibrational energy (Hartree): 0.12628
Internal energy at 0 K (Hartree): -475.098024
Internal energy at 298.15 K (Hartree): -475.090148
Enthalpy at 298.15 K (Hartree): -475.089204
Free energy at 298.15 K (Hartree): -475.131308
Heat capacity at 298.15 K (cal/mol K): 28.708
Atomization energy at 0 K (kcal/mol): -1621.8942743951
Atomization energy at 298.15 K (kcal/mol): -1631.17199496
Atomization enthalpy at 298.15 K (kcal/mol): -1640.061914963
Atomization free energy at 298.15 K (kcal/mol): -1512.761674169