Molecule SMILES: OCC1C(O)C1CC#N
Rotational constants A, B, C (GHz): 3.44952, 0.95057, 0.88806
Dipole moment mu (Debye): 2.0276
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1333.2521
Zero-point vibrational energy (Hartree): 0.146954
Internal energy at 0 K (Hartree): -439.071627
Internal energy at 298.15 K (Hartree): -439.062073
Enthalpy at 298.15 K (Hartree): -439.061129
Free energy at 298.15 K (Hartree): -439.107402
Heat capacity at 298.15 K (cal/mol K): 34.168
Atomization energy at 0 K (kcal/mol): -1741.6631521711
Atomization energy at 298.15 K (kcal/mol): -1751.665645631
Atomization enthalpy at 298.15 K (kcal/mol): -1761.741557644
Atomization free energy at 298.15 K (kcal/mol): -1620.978738764