Molecule SMILES: N=C1COCC(=O)CO1
Rotational constants A, B, C (GHz): 2.79303, 1.4295, 1.11516
Dipole moment mu (Debye): 1.3746
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1080.5255
Zero-point vibrational energy (Hartree): 0.124309
Internal energy at 0 K (Hartree): -475.025156
Internal energy at 298.15 K (Hartree): -475.017051
Enthalpy at 298.15 K (Hartree): -475.016107
Free energy at 298.15 K (Hartree): -475.058857
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1576.168948583
Atomization energy at 298.15 K (kcal/mol): -1585.302969587
Atomization enthalpy at 298.15 K (kcal/mol): -1594.19288959
Atomization free energy at 298.15 K (kcal/mol): -1467.29801961