Molecule SMILES: CC1(C)C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.28082, 1.52988, 1.35344
Dipole moment mu (Debye): 1.9465
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1083.5144
Zero-point vibrational energy (Hartree): 0.156322
Internal energy at 0 K (Hartree): -385.791016
Internal energy at 298.15 K (Hartree): -385.782048
Enthalpy at 298.15 K (Hartree): -385.781104
Free energy at 298.15 K (Hartree): -385.824109
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -1850.8572482791
Atomization energy at 298.15 K (kcal/mol): -1862.1172697751
Atomization enthalpy at 298.15 K (kcal/mol): -1872.786177793
Atomization free energy at 298.15 K (kcal/mol): -1722.3685054391