Molecule SMILES: C#CC1OCCC1C#N
Rotational constants A, B, C (GHz): 2.22451, 1.60061, 1.12516
Dipole moment mu (Debye): 3.0296
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1089.9671
Zero-point vibrational energy (Hartree): 0.1244
Internal energy at 0 K (Hartree): -400.72701
Internal energy at 298.15 K (Hartree): -400.718528
Enthalpy at 298.15 K (Hartree): -400.717584
Free energy at 298.15 K (Hartree): -400.760785
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1662.4313557951
Atomization energy at 298.15 K (kcal/mol): -1671.330060924
Atomization enthalpy at 298.15 K (kcal/mol): -1680.219980927
Atomization free energy at 298.15 K (kcal/mol): -1554.118909832