Molecule SMILES: CC1CC2(CO2)C1C#C
Rotational constants A, B, C (GHz): 2.29972, 1.51833, 1.05571
Dipole moment mu (Debye): 2.1227
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1184.3602
Zero-point vibrational energy (Hartree): 0.156981
Internal energy at 0 K (Hartree): -385.825697
Internal energy at 298.15 K (Hartree): -385.816654
Enthalpy at 298.15 K (Hartree): -385.81571
Free energy at 298.15 K (Hartree): -385.859505
Heat capacity at 298.15 K (cal/mol K): 34.308
Atomization energy at 0 K (kcal/mol): -1872.619887908
Atomization energy at 298.15 K (kcal/mol): -1883.8328462291
Atomization enthalpy at 298.15 K (kcal/mol): -1894.501754247
Atomization free energy at 298.15 K (kcal/mol): -1744.5798140031