Molecule SMILES: CC1C(CC=C1C)C#C
Rotational constants A, B, C (GHz): 2.84707, 1.20091, 0.91309
Dipole moment mu (Debye): 0.8793
Isotropic polarizability alpha (Bohr^3): 91.19
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1331.3379
Zero-point vibrational energy (Hartree): 0.181246
Internal energy at 0 K (Hartree): -349.948359
Internal energy at 298.15 K (Hartree): -349.93881
Enthalpy at 298.15 K (Hartree): -349.937866
Free energy at 298.15 K (Hartree): -349.982406
Heat capacity at 298.15 K (cal/mol K): 36.47
Atomization energy at 0 K (kcal/mol): -2085.924629715
Atomization energy at 298.15 K (kcal/mol): -2098.5978014791
Atomization enthalpy at 298.15 K (kcal/mol): -2110.452701507
Atomization free energy at 298.15 K (kcal/mol): -1944.9195923611