Molecule SMILES: O=C1OCCC1CC#N
Rotational constants A, B, C (GHz): 3.44855, 1.13903, 0.90856
Dipole moment mu (Debye): 6.9993
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1230.4197
Zero-point vibrational energy (Hartree): 0.125483
Internal energy at 0 K (Hartree): -437.946584
Internal energy at 298.15 K (Hartree): -437.938452
Enthalpy at 298.15 K (Hartree): -437.937508
Free energy at 298.15 K (Hartree): -437.980137
Heat capacity at 298.15 K (cal/mol K): 29.156
Atomization energy at 0 K (kcal/mol): -1663.540164198
Atomization energy at 298.15 K (kcal/mol): -1672.657869968
Atomization enthalpy at 298.15 K (kcal/mol): -1681.547789971
Atomization free energy at 298.15 K (kcal/mol): -1554.8323875651