Molecule SMILES: CCC1=CC(CC1)C#C
Rotational constants A, B, C (GHz): 3.44807, 0.88801, 0.80313
Dipole moment mu (Debye): 1.136
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1524.227
Zero-point vibrational energy (Hartree): 0.181869
Internal energy at 0 K (Hartree): -349.94432
Internal energy at 298.15 K (Hartree): -349.934787
Enthalpy at 298.15 K (Hartree): -349.933843
Free energy at 298.15 K (Hartree): -349.979078
Heat capacity at 298.15 K (cal/mol K): 35.731
Atomization energy at 0 K (kcal/mol): -2083.390120864
Atomization energy at 298.15 K (kcal/mol): -2096.073332772
Atomization enthalpy at 298.15 K (kcal/mol): -2107.9282328
Atomization free energy at 298.15 K (kcal/mol): -1942.8312424091