Molecule SMILES: C1C(=O)COC=N1
Rotational constants A, B, C (GHz): 5.04747, 2.72562, 1.82082
Dipole moment mu (Debye): 1.3859
Isotropic polarizability alpha (Bohr^3): 50.9
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 641.4597
Zero-point vibrational energy (Hartree): 0.090725
Internal energy at 0 K (Hartree): -360.53251
Internal energy at 298.15 K (Hartree): -360.52635
Enthalpy at 298.15 K (Hartree): -360.525406
Free energy at 298.15 K (Hartree): -360.563693
Heat capacity at 298.15 K (cal/mol K): 21.157
Atomization energy at 0 K (kcal/mol): -1211.743724342
Atomization energy at 298.15 K (kcal/mol): -1218.543411866
Atomization enthalpy at 298.15 K (kcal/mol): -1225.062602867
Atomization free energy at 298.15 K (kcal/mol): -1133.173949961