Molecule SMILES: CC12CCC1C2(O)C#C
Rotational constants A, B, C (GHz): 2.62454, 1.48685, 1.19662
Dipole moment mu (Debye): 1.0937
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1110.6071
Zero-point vibrational energy (Hartree): 0.156926
Internal energy at 0 K (Hartree): -385.82787
Internal energy at 298.15 K (Hartree): -385.818733
Enthalpy at 298.15 K (Hartree): -385.817789
Free energy at 298.15 K (Hartree): -385.860891
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -1873.9834649651
Atomization energy at 298.15 K (kcal/mol): -1885.1374374401
Atomization enthalpy at 298.15 K (kcal/mol): -1895.806345458
Atomization free energy at 298.15 K (kcal/mol): -1745.4495414771