Molecule SMILES: N#CC1=CC2OCC1O2
Rotational constants A, B, C (GHz): 3.93524, 1.30963, 1.24256
Dipole moment mu (Debye): 2.5945
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 993.7756
Zero-point vibrational energy (Hartree): 0.103233
Internal energy at 0 K (Hartree): -436.686386
Internal energy at 298.15 K (Hartree): -436.679867
Enthalpy at 298.15 K (Hartree): -436.678923
Free energy at 298.15 K (Hartree): -436.717499
Heat capacity at 298.15 K (cal/mol K): 25.286
Atomization energy at 0 K (kcal/mol): -1500.6061973301
Atomization energy at 298.15 K (kcal/mol): -1508.958969629
Atomization enthalpy at 298.15 K (kcal/mol): -1516.662897622
Atomization free energy at 298.15 K (kcal/mol): -1403.738260509