Molecule SMILES: CC(=O)COCC(=O)N
Rotational constants A, B, C (GHz): 4.95674, 0.67304, 0.5993
Dipole moment mu (Debye): 3.9768
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1792.7953
Zero-point vibrational energy (Hartree): 0.143683
Internal energy at 0 K (Hartree): -476.263181
Internal energy at 298.15 K (Hartree): -476.252419
Enthalpy at 298.15 K (Hartree): -476.251475
Free energy at 298.15 K (Hartree): -476.30173
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -1725.1891583941
Atomization energy at 298.15 K (kcal/mol): -1734.432993473
Atomization enthalpy at 298.15 K (kcal/mol): -1744.508905486
Atomization free energy at 298.15 K (kcal/mol): -1605.9894312811