Molecule SMILES: CC12CCC1(C)C2C#C
Rotational constants A, B, C (GHz): 2.42229, 1.40972, 1.1964
Dipole moment mu (Debye): 0.8674
Isotropic polarizability alpha (Bohr^3): 90.59
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1172.5916
Zero-point vibrational energy (Hartree): 0.180321
Internal energy at 0 K (Hartree): -349.908787
Internal energy at 298.15 K (Hartree): -349.899195
Enthalpy at 298.15 K (Hartree): -349.898251
Free energy at 298.15 K (Hartree): -349.942355
Heat capacity at 298.15 K (cal/mol K): 36.958
Atomization energy at 0 K (kcal/mol): -2061.0928435671
Atomization energy at 298.15 K (kcal/mol): -2073.7390324441
Atomization enthalpy at 298.15 K (kcal/mol): -2085.593932472
Atomization free energy at 298.15 K (kcal/mol): -1919.7872294021