Molecule SMILES: CC(C)C1CC(O1)C#C
Rotational constants A, B, C (GHz): 4.12029, 0.87554, 0.82667
Dipole moment mu (Debye): 1.6756
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1482.8296
Zero-point vibrational energy (Hartree): 0.180075
Internal energy at 0 K (Hartree): -387.044742
Internal energy at 298.15 K (Hartree): -387.034777
Enthalpy at 298.15 K (Hartree): -387.033833
Free energy at 298.15 K (Hartree): -387.08018
Heat capacity at 298.15 K (cal/mol K): 36.811
Atomization energy at 0 K (kcal/mol): -2009.729976899
Atomization energy at 298.15 K (kcal/mol): -2022.1414774101
Atomization enthalpy at 298.15 K (kcal/mol): -2033.996377438
Atomization free energy at 298.15 K (kcal/mol): -1869.3417808921