Molecule SMILES: C#CC1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.40144, 1.48648, 1.43523
Dipole moment mu (Debye): 0.6182
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 972.5717
Zero-point vibrational energy (Hartree): 0.137088
Internal energy at 0 K (Hartree): -347.504211
Internal energy at 298.15 K (Hartree): -347.49722
Enthalpy at 298.15 K (Hartree): -347.496276
Free energy at 298.15 K (Hartree): -347.535186
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1807.903002211
Atomization energy at 298.15 K (kcal/mol): -1818.6271310211
Atomization enthalpy at 298.15 K (kcal/mol): -1828.110047029
Atomization free energy at 298.15 K (kcal/mol): -1691.7121807531