Molecule SMILES: CC1OC(=O)C1(C)C#C
Rotational constants A, B, C (GHz): 1.98654, 1.58088, 1.2296
Dipole moment mu (Debye): 4.0111
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1112.1365
Zero-point vibrational energy (Hartree): 0.133143
Internal energy at 0 K (Hartree): -421.825904
Internal energy at 298.15 K (Hartree): -421.816596
Enthalpy at 298.15 K (Hartree): -421.815652
Free energy at 298.15 K (Hartree): -421.859788
Heat capacity at 298.15 K (cal/mol K): 34.091
Atomization energy at 0 K (kcal/mol): -1736.416549422
Atomization energy at 298.15 K (kcal/mol): -1745.685484861
Atomization enthalpy at 298.15 K (kcal/mol): -1755.168400869
Atomization free energy at 298.15 K (kcal/mol): -1621.539104301