Molecule SMILES: OCC1OC(C=C1)C#N
Rotational constants A, B, C (GHz): 3.60756, 1.03234, 0.86556
Dipole moment mu (Debye): 4.0349
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1292.4775
Zero-point vibrational energy (Hartree): 0.124239
Internal energy at 0 K (Hartree): -437.888008
Internal energy at 298.15 K (Hartree): -437.879628
Enthalpy at 298.15 K (Hartree): -437.878684
Free energy at 298.15 K (Hartree): -437.921776
Heat capacity at 298.15 K (cal/mol K): 30.368
Atomization energy at 0 K (kcal/mol): -1626.7831970141
Atomization energy at 298.15 K (kcal/mol): -1635.745280552
Atomization enthalpy at 298.15 K (kcal/mol): -1644.635200555
Atomization free energy at 298.15 K (kcal/mol): -1518.2103348161