Molecule SMILES: N#CC1OCC2CC2O1
Rotational constants A, B, C (GHz): 3.89876, 1.25328, 1.05019
Dipole moment mu (Debye): 5.5633
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1112.6778
Zero-point vibrational energy (Hartree): 0.125365
Internal energy at 0 K (Hartree): -437.867963
Internal energy at 298.15 K (Hartree): -437.860548
Enthalpy at 298.15 K (Hartree): -437.859604
Free energy at 298.15 K (Hartree): -437.900032
Heat capacity at 298.15 K (cal/mol K): 28.284
Atomization energy at 0 K (kcal/mol): -1614.204779109
Atomization energy at 298.15 K (kcal/mol): -1623.772408832
Atomization enthalpy at 298.15 K (kcal/mol): -1632.662328835
Atomization free energy at 298.15 K (kcal/mol): -1504.56577912