Molecule SMILES: C#CC1OCC(=C1)C#N
Rotational constants A, B, C (GHz): 3.96363, 0.9971, 0.88049
Dipole moment mu (Debye): 2.9531
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1266.3938
Zero-point vibrational energy (Hartree): 0.100165
Internal energy at 0 K (Hartree): -399.523083
Internal energy at 298.15 K (Hartree): -399.514925
Enthalpy at 298.15 K (Hartree): -399.513981
Free energy at 298.15 K (Hartree): -399.556529
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1534.8079478661
Atomization energy at 298.15 K (kcal/mol): -1542.132860423
Atomization enthalpy at 298.15 K (kcal/mol): -1549.836788416
Atomization free energy at 298.15 K (kcal/mol): -1439.660013214