Molecule SMILES: N#CC12COC1CCO2
Rotational constants A, B, C (GHz): 2.70978, 1.58893, 1.31056
Dipole moment mu (Debye): 3.6562
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 995.3129
Zero-point vibrational energy (Hartree): 0.125465
Internal energy at 0 K (Hartree): -437.880428
Internal energy at 298.15 K (Hartree): -437.87301
Enthalpy at 298.15 K (Hartree): -437.872066
Free energy at 298.15 K (Hartree): -437.912497
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1622.026678794
Atomization energy at 298.15 K (kcal/mol): -1631.59242599
Atomization enthalpy at 298.15 K (kcal/mol): -1640.482345993
Atomization free energy at 298.15 K (kcal/mol): -1512.387678805