Molecule SMILES: CC12CCC1(CO2)C#C
Rotational constants A, B, C (GHz): 2.34865, 1.48184, 1.41907
Dipole moment mu (Debye): 1.1981
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1066.9901
Zero-point vibrational energy (Hartree): 0.157389
Internal energy at 0 K (Hartree): -385.834048
Internal energy at 298.15 K (Hartree): -385.82522
Enthalpy at 298.15 K (Hartree): -385.824275
Free energy at 298.15 K (Hartree): -385.867336
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -1877.8602155671
Atomization energy at 298.15 K (kcal/mol): -1889.2080883231
Atomization enthalpy at 298.15 K (kcal/mol): -1899.876368832
Atomization free energy at 298.15 K (kcal/mol): -1749.4938369821