Molecule SMILES: CC1OCC1C#CC#N
Rotational constants A, B, C (GHz): 3.98039, 0.77715, 0.69858
Dipole moment mu (Debye): 4.1403
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1558.0732
Zero-point vibrational energy (Hartree): 0.123588
Internal energy at 0 K (Hartree): -400.719773
Internal energy at 298.15 K (Hartree): -400.710858
Enthalpy at 298.15 K (Hartree): -400.709914
Free energy at 298.15 K (Hartree): -400.754734
Heat capacity at 298.15 K (cal/mol K): 31.18
Atomization energy at 0 K (kcal/mol): -1657.890073162
Atomization energy at 298.15 K (kcal/mol): -1666.517066894
Atomization enthalpy at 298.15 K (kcal/mol): -1675.406986897
Atomization free energy at 298.15 K (kcal/mol): -1550.321852873