Molecule SMILES: OCC1(OCC1=O)C#N
Rotational constants A, B, C (GHz): 2.07988, 1.49763, 1.23036
Dipole moment mu (Debye): 4.5827
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1061.4961
Zero-point vibrational energy (Hartree): 0.098645
Internal energy at 0 K (Hartree): -473.810685
Internal energy at 298.15 K (Hartree): -473.802009
Enthalpy at 298.15 K (Hartree): -473.801065
Free energy at 298.15 K (Hartree): -473.844614
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1441.9290857581
Atomization energy at 298.15 K (kcal/mol): -1448.927693635
Atomization enthalpy at 298.15 K (kcal/mol): -1456.631621628
Atomization free energy at 298.15 K (kcal/mol): -1346.572190609