Molecule SMILES: CC1C2(C)CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.92955, 1.27446, 1.05088
Dipole moment mu (Debye): 0.9182
Isotropic polarizability alpha (Bohr^3): 91.38
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1233.5147
Zero-point vibrational energy (Hartree): 0.180948
Internal energy at 0 K (Hartree): -349.886872
Internal energy at 298.15 K (Hartree): -349.877634
Enthalpy at 298.15 K (Hartree): -349.87669
Free energy at 298.15 K (Hartree): -349.920183
Heat capacity at 298.15 K (cal/mol K): 36.225
Atomization energy at 0 K (kcal/mol): -2047.340983832
Atomization energy at 298.15 K (kcal/mol): -2060.2093108951
Atomization enthalpy at 298.15 K (kcal/mol): -2072.064210923
Atomization free energy at 298.15 K (kcal/mol): -1905.8740998541