Molecule SMILES: N#CC12CCOC1CO2
Rotational constants A, B, C (GHz): 2.83354, 1.54352, 1.30511
Dipole moment mu (Debye): 3.5918
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 995.8331
Zero-point vibrational energy (Hartree): 0.12569
Internal energy at 0 K (Hartree): -437.881484
Internal energy at 298.15 K (Hartree): -437.87412
Enthalpy at 298.15 K (Hartree): -437.873175
Free energy at 298.15 K (Hartree): -437.913429
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1622.689328298
Atomization energy at 298.15 K (kcal/mol): -1632.28896098
Atomization enthalpy at 298.15 K (kcal/mol): -1641.178253474
Atomization free energy at 298.15 K (kcal/mol): -1512.972517193