Molecule SMILES: N=C1CCOCC(=O)O1
Rotational constants A, B, C (GHz): 2.30677, 1.74433, 1.14473
Dipole moment mu (Debye): 2.876
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1050.972
Zero-point vibrational energy (Hartree): 0.125108
Internal energy at 0 K (Hartree): -475.053082
Internal energy at 298.15 K (Hartree): -475.045292
Enthalpy at 298.15 K (Hartree): -475.044348
Free energy at 298.15 K (Hartree): -475.085905
Heat capacity at 298.15 K (cal/mol K): 28.948
Atomization energy at 0 K (kcal/mol): -1593.6927649171
Atomization energy at 298.15 K (kcal/mol): -1603.024451256
Atomization enthalpy at 298.15 K (kcal/mol): -1611.914371259
Atomization free energy at 298.15 K (kcal/mol): -1484.270883042