Molecule SMILES: CC1C(C)C1C#CCO
Rotational constants A, B, C (GHz): 2.79123, 0.79099, 0.73298
Dipole moment mu (Debye): 1.889
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1670.4778
Zero-point vibrational energy (Hartree): 0.180357
Internal energy at 0 K (Hartree): -387.05071
Internal energy at 298.15 K (Hartree): -387.039881
Enthalpy at 298.15 K (Hartree): -387.038937
Free energy at 298.15 K (Hartree): -387.087931
Heat capacity at 298.15 K (cal/mol K): 38.155
Atomization energy at 0 K (kcal/mol): -2013.474950611
Atomization energy at 298.15 K (kcal/mol): -2025.3442833461
Atomization enthalpy at 298.15 K (kcal/mol): -2037.199183374
Atomization free energy at 298.15 K (kcal/mol): -1874.2056031511