Molecule SMILES: OCC1CN=C(O1)C#N
Rotational constants A, B, C (GHz): 3.20614, 1.09133, 0.86109
Dipole moment mu (Debye): 3.7036
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1275.1279
Zero-point vibrational energy (Hartree): 0.113124
Internal energy at 0 K (Hartree): -453.958326
Internal energy at 298.15 K (Hartree): -453.950068
Enthalpy at 298.15 K (Hartree): -453.949124
Free energy at 298.15 K (Hartree): -453.992077
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1522.304203532
Atomization energy at 298.15 K (kcal/mol): -1530.453662915
Atomization enthalpy at 298.15 K (kcal/mol): -1538.750586913
Atomization free energy at 298.15 K (kcal/mol): -1420.098047648