Molecule SMILES: N#CC1OC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.41902, 1.45568, 1.41307
Dipole moment mu (Debye): 4.1624
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 959.1338
Zero-point vibrational energy (Hartree): 0.125891
Internal energy at 0 K (Hartree): -437.863642
Internal energy at 298.15 K (Hartree): -437.856654
Enthalpy at 298.15 K (Hartree): -437.85571
Free energy at 298.15 K (Hartree): -437.895014
Heat capacity at 298.15 K (cal/mol K): 27.496
Atomization energy at 0 K (kcal/mol): -1611.4933127201
Atomization energy at 298.15 K (kcal/mol): -1621.328888786
Atomization enthalpy at 298.15 K (kcal/mol): -1630.218808789
Atomization free energy at 298.15 K (kcal/mol): -1501.416938958