Molecule SMILES: C#CCC1=CC2CC1C2
Rotational constants A, B, C (GHz): 3.78805, 1.09982, 1.01748
Dipole moment mu (Debye): 0.5292
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1235.3335
Zero-point vibrational energy (Hartree): 0.159759
Internal energy at 0 K (Hartree): -348.688397
Internal energy at 298.15 K (Hartree): -348.680465
Enthalpy at 298.15 K (Hartree): -348.679521
Free energy at 298.15 K (Hartree): -348.721299
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1923.1387549711
Atomization energy at 298.15 K (kcal/mol): -1935.0495033001
Atomization enthalpy at 298.15 K (kcal/mol): -1945.718411318
Atomization free energy at 298.15 K (kcal/mol): -1794.786181584