Molecule SMILES: CC1=C(C#C)C2CC1O2
Rotational constants A, B, C (GHz): 2.64972, 1.50668, 1.12118
Dipole moment mu (Debye): 1.8667
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1111.207
Zero-point vibrational energy (Hartree): 0.135
Internal energy at 0 K (Hartree): -384.622249
Internal energy at 298.15 K (Hartree): -384.614178
Enthalpy at 298.15 K (Hartree): -384.613233
Free energy at 298.15 K (Hartree): -384.654746
Heat capacity at 298.15 K (cal/mol K): 31.142
Atomization energy at 0 K (kcal/mol): -1745.2970567901
Atomization energy at 298.15 K (kcal/mol): -1755.3428483711
Atomization enthalpy at 298.15 K (kcal/mol): -1764.82513687
Atomization free energy at 298.15 K (kcal/mol): -1629.8052803581