Molecule SMILES: OCC(O)COCC#N
Rotational constants A, B, C (GHz): 5.93312, 0.57483, 0.54143
Dipole moment mu (Debye): 3.1148
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1938.9068
Zero-point vibrational energy (Hartree): 0.145289
Internal energy at 0 K (Hartree): -476.207722
Internal energy at 298.15 K (Hartree): -476.197437
Enthalpy at 298.15 K (Hartree): -476.196493
Free energy at 298.15 K (Hartree): -476.244386
Heat capacity at 298.15 K (cal/mol K): 35.297
Atomization energy at 0 K (kcal/mol): -1690.3881367631
Atomization energy at 298.15 K (kcal/mol): -1699.931293635
Atomization enthalpy at 298.15 K (kcal/mol): -1710.007205648
Atomization free energy at 298.15 K (kcal/mol): -1570.005555185