Molecule SMILES: C#CC1OC11CN2CC12
Rotational constants A, B, C (GHz): 3.84971, 1.14251, 1.06272
Dipole moment mu (Debye): 2.257
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1151.3025
Zero-point vibrational energy (Hartree): 0.122783
Internal energy at 0 K (Hartree): -400.634887
Internal energy at 298.15 K (Hartree): -400.627108
Enthalpy at 298.15 K (Hartree): -400.626164
Free energy at 298.15 K (Hartree): -400.667279
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1604.6233441881
Atomization energy at 298.15 K (kcal/mol): -1613.9631881441
Atomization enthalpy at 298.15 K (kcal/mol): -1622.853108147
Atomization free energy at 298.15 K (kcal/mol): -1495.443053278