Molecule SMILES: C1C(=O)COCC(=O)N1
Rotational constants A, B, C (GHz): 3.11787, 1.3039, 0.97777
Dipole moment mu (Debye): 2.6421
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1147.0801
Zero-point vibrational energy (Hartree): 0.124863
Internal energy at 0 K (Hartree): -475.05242
Internal energy at 298.15 K (Hartree): -475.044279
Enthalpy at 298.15 K (Hartree): -475.043335
Free energy at 298.15 K (Hartree): -475.085868
Heat capacity at 298.15 K (cal/mol K): 29.704
Atomization energy at 0 K (kcal/mol): -1593.277353959
Atomization energy at 298.15 K (kcal/mol): -1602.3887846391
Atomization enthalpy at 298.15 K (kcal/mol): -1611.278704642
Atomization free energy at 298.15 K (kcal/mol): -1484.247665209