Molecule SMILES: C#CCC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.66371, 1.18859, 1.1096
Dipole moment mu (Debye): 0.6268
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1162.1494
Zero-point vibrational energy (Hartree): 0.159256
Internal energy at 0 K (Hartree): -348.6876
Internal energy at 298.15 K (Hartree): -348.679685
Enthalpy at 298.15 K (Hartree): -348.67874
Free energy at 298.15 K (Hartree): -348.720123
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1922.638630298
Atomization energy at 298.15 K (kcal/mol): -1934.5600462801
Atomization enthalpy at 298.15 K (kcal/mol): -1945.228326789
Atomization free energy at 298.15 K (kcal/mol): -1794.0482310001