Molecule SMILES: C#CC1(OCC=C1)C#N
Rotational constants A, B, C (GHz): 2.20031, 1.66705, 1.22951
Dipole moment mu (Debye): 4.5717
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1036.9475
Zero-point vibrational energy (Hartree): 0.099277
Internal energy at 0 K (Hartree): -399.510812
Internal energy at 298.15 K (Hartree): -399.502616
Enthalpy at 298.15 K (Hartree): -399.501672
Free energy at 298.15 K (Hartree): -399.54397
Heat capacity at 298.15 K (cal/mol K): 29.909
Atomization energy at 0 K (kcal/mol): -1527.1077849271
Atomization energy at 298.15 K (kcal/mol): -1534.408852142
Atomization enthalpy at 298.15 K (kcal/mol): -1542.112780135
Atomization free energy at 298.15 K (kcal/mol): -1431.779127683