Molecule SMILES: N#CC12CCOCC1O2
Rotational constants A, B, C (GHz): 3.43668, 1.32308, 1.10609
Dipole moment mu (Debye): 3.4131
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1080.349
Zero-point vibrational energy (Hartree): 0.125375
Internal energy at 0 K (Hartree): -437.878664
Internal energy at 298.15 K (Hartree): -437.87116
Enthalpy at 298.15 K (Hartree): -437.870215
Free energy at 298.15 K (Hartree): -437.910716
Heat capacity at 298.15 K (cal/mol K): 28.474
Atomization energy at 0 K (kcal/mol): -1620.9197529181
Atomization energy at 298.15 K (kcal/mol): -1630.43153434
Atomization enthalpy at 298.15 K (kcal/mol): -1639.320826834
Atomization free energy at 298.15 K (kcal/mol): -1511.270085276