Molecule SMILES: OCC1CC(O1)C#N
Rotational constants A, B, C (GHz): 6.49875, 1.07689, 0.98803
Dipole moment mu (Debye): 3.5396
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1130.0999
Zero-point vibrational energy (Hartree): 0.118736
Internal energy at 0 K (Hartree): -399.783042
Internal energy at 298.15 K (Hartree): -399.775184
Enthalpy at 298.15 K (Hartree): -399.77424
Free energy at 298.15 K (Hartree): -399.816189
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1464.7641382681
Atomization energy at 298.15 K (kcal/mol): -1473.1646012511
Atomization enthalpy at 298.15 K (kcal/mol): -1481.462152758
Atomization free energy at 298.15 K (kcal/mol): -1364.9287113861