Molecule SMILES: C1C=CC=CC#CC=C1
Rotational constants A, B, C (GHz): 2.70887, 1.67405, 1.11608
Dipole moment mu (Debye): 1.2421
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 1072.0388
Zero-point vibrational energy (Hartree): 0.137966
Internal energy at 0 K (Hartree): -347.524481
Internal energy at 298.15 K (Hartree): -347.516926
Enthalpy at 298.15 K (Hartree): -347.515981
Free energy at 298.15 K (Hartree): -347.556108
Heat capacity at 298.15 K (cal/mol K): 29.889
Atomization energy at 0 K (kcal/mol): -1820.622609641
Atomization energy at 298.15 K (kcal/mol): -1830.9928233751
Atomization enthalpy at 298.15 K (kcal/mol): -1840.475111874
Atomization free energy at 298.15 K (kcal/mol): -1704.8409240511