Molecule SMILES: CC1C2CC1(C=C2)C#C
Rotational constants A, B, C (GHz): 2.50805, 1.67455, 1.23834
Dipole moment mu (Debye): 0.7295
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1068.9517
Zero-point vibrational energy (Hartree): 0.158878
Internal energy at 0 K (Hartree): -348.690579
Internal energy at 298.15 K (Hartree): -348.682479
Enthalpy at 298.15 K (Hartree): -348.681535
Free energy at 298.15 K (Hartree): -348.722675
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1924.5079796091
Atomization energy at 298.15 K (kcal/mol): -1936.3133064261
Atomization enthalpy at 298.15 K (kcal/mol): -1946.982214444
Atomization free energy at 298.15 K (kcal/mol): -1795.649633968