Molecule SMILES: C#CCC1=CC2CC2C1
Rotational constants A, B, C (GHz): 4.63271, 0.95045, 0.87442
Dipole moment mu (Debye): 0.5428
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1358.1768
Zero-point vibrational energy (Hartree): 0.159318
Internal energy at 0 K (Hartree): -348.721195
Internal energy at 298.15 K (Hartree): -348.712911
Enthalpy at 298.15 K (Hartree): -348.711966
Free energy at 298.15 K (Hartree): -348.754373
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1943.7197951531
Atomization energy at 298.15 K (kcal/mol): -1955.4096603141
Atomization enthalpy at 298.15 K (kcal/mol): -1966.077940823
Atomization free energy at 298.15 K (kcal/mol): -1815.54041425