Molecule SMILES: OCCC1COC1C#N
Rotational constants A, B, C (GHz): 2.54565, 0.9852, 0.76752
Dipole moment mu (Debye): 5.4753
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1454.9969
Zero-point vibrational energy (Hartree): 0.146738
Internal energy at 0 K (Hartree): -439.063879
Internal energy at 298.15 K (Hartree): -439.054406
Enthalpy at 298.15 K (Hartree): -439.053462
Free energy at 298.15 K (Hartree): -439.099494
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1736.8012124391
Atomization energy at 298.15 K (kcal/mol): -1746.854534128
Atomization enthalpy at 298.15 K (kcal/mol): -1756.9304461411
Atomization free energy at 298.15 K (kcal/mol): -1616.016397592