Molecule SMILES: CCC#CC1CC(C)O1
Rotational constants A, B, C (GHz): 4.52085, 0.61758, 0.6037
Dipole moment mu (Debye): 1.645
Isotropic polarizability alpha (Bohr^3): 89.96
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1983.8759
Zero-point vibrational energy (Hartree): 0.180659
Internal energy at 0 K (Hartree): -387.056465
Internal energy at 298.15 K (Hartree): -387.046171
Enthalpy at 298.15 K (Hartree): -387.045227
Free energy at 298.15 K (Hartree): -387.09462
Heat capacity at 298.15 K (cal/mol K): 36.263
Atomization energy at 0 K (kcal/mol): -2017.0862649061
Atomization energy at 298.15 K (kcal/mol): -2029.2913149561
Atomization enthalpy at 298.15 K (kcal/mol): -2041.146214984
Atomization free energy at 298.15 K (kcal/mol): -1878.4030108521