Molecule SMILES: C#CC1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.28974, 1.40356, 1.23616
Dipole moment mu (Debye): 0.7268
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1072.6347
Zero-point vibrational energy (Hartree): 0.16104
Internal energy at 0 K (Hartree): -348.714726
Internal energy at 298.15 K (Hartree): -348.707247
Enthalpy at 298.15 K (Hartree): -348.706303
Free energy at 298.15 K (Hartree): -348.746384
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1939.660439432
Atomization energy at 298.15 K (kcal/mol): -1951.8554493381
Atomization enthalpy at 298.15 K (kcal/mol): -1962.524357356
Atomization free energy at 298.15 K (kcal/mol): -1810.527244849