Molecule SMILES: CC(C)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.83433, 1.82622, 1.33919
Dipole moment mu (Debye): 1.6644
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 982.4492
Zero-point vibrational energy (Hartree): 0.150813
Internal energy at 0 K (Hartree): -347.752626
Internal energy at 298.15 K (Hartree): -347.743748
Enthalpy at 298.15 K (Hartree): -347.742804
Free energy at 298.15 K (Hartree): -347.785664
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1730.6152287171
Atomization energy at 298.15 K (kcal/mol): -1741.04254577
Atomization enthalpy at 298.15 K (kcal/mol): -1751.119085292
Atomization free energy at 298.15 K (kcal/mol): -1611.2190912871