Molecule SMILES: C#CC1CCC=C1
Rotational constants A, B, C (GHz): 6.59349, 1.88541, 1.58293
Dipole moment mu (Debye): 0.8494
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 782.1877
Zero-point vibrational energy (Hartree): 0.12556
Internal energy at 0 K (Hartree): -271.360631
Internal energy at 298.15 K (Hartree): -271.354023
Enthalpy at 298.15 K (Hartree): -271.353079
Free energy at 298.15 K (Hartree): -271.391083
Heat capacity at 298.15 K (cal/mol K): 25.015
Atomization energy at 0 K (kcal/mol): -1525.501361887
Atomization energy at 298.15 K (kcal/mol): -1534.687466138
Atomization enthalpy at 298.15 K (kcal/mol): -1542.985645154
Atomization free energy at 298.15 K (kcal/mol): -1427.236590032