Molecule SMILES: OCCC(O)(CO)C#N
Rotational constants A, B, C (GHz): 2.6192, 0.97956, 0.84436
Dipole moment mu (Debye): 1.6152
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1398.4429
Zero-point vibrational energy (Hartree): 0.145261
Internal energy at 0 K (Hartree): -476.219943
Internal energy at 298.15 K (Hartree): -476.209612
Enthalpy at 298.15 K (Hartree): -476.208667
Free energy at 298.15 K (Hartree): -476.255532
Heat capacity at 298.15 K (cal/mol K): 36.646
Atomization energy at 0 K (kcal/mol): -1698.0569242521
Atomization energy at 298.15 K (kcal/mol): -1707.57121571
Atomization enthalpy at 298.15 K (kcal/mol): -1717.646500214
Atomization free energy at 298.15 K (kcal/mol): -1576.9997704991