Molecule SMILES: OCC1OCC(=C1)C#N
Rotational constants A, B, C (GHz): 5.08946, 0.85969, 0.78126
Dipole moment mu (Debye): 1.7143
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1397.6377
Zero-point vibrational energy (Hartree): 0.124536
Internal energy at 0 K (Hartree): -437.89709
Internal energy at 298.15 K (Hartree): -437.888612
Enthalpy at 298.15 K (Hartree): -437.887668
Free energy at 298.15 K (Hartree): -437.93097
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1632.4822337521
Atomization energy at 298.15 K (kcal/mol): -1641.3828214081
Atomization enthalpy at 298.15 K (kcal/mol): -1650.272741411
Atomization free energy at 298.15 K (kcal/mol): -1523.979652562