Molecule SMILES: C#CC1CCC=CC=C1
Rotational constants A, B, C (GHz): 3.3126, 1.17992, 0.90421
Dipole moment mu (Debye): 0.7976
Isotropic polarizability alpha (Bohr^3): 90.87
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1282.4847
Zero-point vibrational energy (Hartree): 0.16012
Internal energy at 0 K (Hartree): -348.733065
Internal energy at 298.15 K (Hartree): -348.724673
Enthalpy at 298.15 K (Hartree): -348.723729
Free energy at 298.15 K (Hartree): -348.7664
Heat capacity at 298.15 K (cal/mol K): 32.63
Atomization energy at 0 K (kcal/mol): -1951.1683269831
Atomization energy at 298.15 K (kcal/mol): -1962.7904211721
Atomization enthalpy at 298.15 K (kcal/mol): -1973.45932919
Atomization free energy at 298.15 K (kcal/mol): -1823.087464993