Molecule SMILES: CC#CC1(O)C2CCC12
Rotational constants A, B, C (GHz): 2.50759, 1.19907, 0.93545
Dipole moment mu (Debye): 1.5997
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1329.4764
Zero-point vibrational energy (Hartree): 0.157503
Internal energy at 0 K (Hartree): -385.830973
Internal energy at 298.15 K (Hartree): -385.821545
Enthalpy at 298.15 K (Hartree): -385.820601
Free energy at 298.15 K (Hartree): -385.866593
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1875.930625392
Atomization energy at 298.15 K (kcal/mol): -1886.9019927481
Atomization enthalpy at 298.15 K (kcal/mol): -1897.570900766
Atomization free energy at 298.15 K (kcal/mol): -1749.0275977951