Molecule SMILES: CC1CC2C(C#C)C12C
Rotational constants A, B, C (GHz): 2.09437, 1.49738, 1.28512
Dipole moment mu (Debye): 0.9684
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1155.4543
Zero-point vibrational energy (Hartree): 0.180828
Internal energy at 0 K (Hartree): -349.902741
Internal energy at 298.15 K (Hartree): -349.893335
Enthalpy at 298.15 K (Hartree): -349.89239
Free energy at 298.15 K (Hartree): -349.936153
Heat capacity at 298.15 K (cal/mol K): 36.483
Atomization energy at 0 K (kcal/mol): -2057.298924153
Atomization energy at 298.15 K (kcal/mol): -2070.0618297041
Atomization enthalpy at 298.15 K (kcal/mol): -2081.916102223
Atomization free energy at 298.15 K (kcal/mol): -1915.8954185841