Molecule SMILES: C#CC12CCC3C1OC23
Rotational constants A, B, C (GHz): 3.02127, 1.71766, 1.25833
Dipole moment mu (Debye): 2.2296
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 995.1191
Zero-point vibrational energy (Hartree): 0.136187
Internal energy at 0 K (Hartree): -384.598683
Internal energy at 298.15 K (Hartree): -384.591518
Enthalpy at 298.15 K (Hartree): -384.590574
Free energy at 298.15 K (Hartree): -384.630019
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1730.5091796961
Atomization energy at 298.15 K (kcal/mol): -1741.1234944311
Atomization enthalpy at 298.15 K (kcal/mol): -1750.606410439
Atomization free energy at 298.15 K (kcal/mol): -1614.2888653151