Molecule SMILES: CC12CC1CC2(O)C#C
Rotational constants A, B, C (GHz): 2.44081, 1.51544, 1.31765
Dipole moment mu (Debye): 1.0997
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1077.7179
Zero-point vibrational energy (Hartree): 0.156693
Internal energy at 0 K (Hartree): -385.828648
Internal energy at 298.15 K (Hartree): -385.819472
Enthalpy at 298.15 K (Hartree): -385.818527
Free energy at 298.15 K (Hartree): -385.86179
Heat capacity at 298.15 K (cal/mol K): 35.682
Atomization energy at 0 K (kcal/mol): -1874.4716669671
Atomization energy at 298.15 K (kcal/mol): -1885.6011665911
Atomization enthalpy at 298.15 K (kcal/mol): -1896.2694471
Atomization free energy at 298.15 K (kcal/mol): -1746.0136720681