Molecule SMILES: CCC#CC12CCC1O2
Rotational constants A, B, C (GHz): 5.01334, 0.69252, 0.66388
Dipole moment mu (Debye): 2.0156
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1773.9965
Zero-point vibrational energy (Hartree): 0.157825
Internal energy at 0 K (Hartree): -385.832049
Internal energy at 298.15 K (Hartree): -385.822817
Enthalpy at 298.15 K (Hartree): -385.821873
Free energy at 298.15 K (Hartree): -385.868153
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1876.605825076
Atomization energy at 298.15 K (kcal/mol): -1887.7001841961
Atomization enthalpy at 298.15 K (kcal/mol): -1898.369092214
Atomization free energy at 298.15 K (kcal/mol): -1750.0065118351