Molecule SMILES: O=C1OCOC1CC#N
Rotational constants A, B, C (GHz): 3.38518, 1.11972, 0.873
Dipole moment mu (Debye): 2.7994
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1225.4977
Zero-point vibrational energy (Hartree): 0.101211
Internal energy at 0 K (Hartree): -473.868646
Internal energy at 298.15 K (Hartree): -473.860711
Enthalpy at 298.15 K (Hartree): -473.859766
Free energy at 298.15 K (Hartree): -473.902218
Heat capacity at 298.15 K (cal/mol K): 27.597
Atomization energy at 0 K (kcal/mol): -1478.3001349071
Atomization energy at 298.15 K (kcal/mol): -1485.763726953
Atomization enthalpy at 298.15 K (kcal/mol): -1493.467027437
Atomization free energy at 298.15 K (kcal/mol): -1382.719219045