Molecule SMILES: C1COCC(=N1)OC=O
Rotational constants A, B, C (GHz): 4.55422, 0.94545, 0.80951
Dipole moment mu (Debye): 3.6194
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1348.4535
Zero-point vibrational energy (Hartree): 0.124423
Internal energy at 0 K (Hartree): -475.048487
Internal energy at 298.15 K (Hartree): -475.040357
Enthalpy at 298.15 K (Hartree): -475.039413
Free energy at 298.15 K (Hartree): -475.081994
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1590.8093610621
Atomization energy at 298.15 K (kcal/mol): -1599.927694341
Atomization enthalpy at 298.15 K (kcal/mol): -1608.8176143441
Atomization free energy at 298.15 K (kcal/mol): -1481.8166953431