Molecule SMILES: C#CC1=CC2CCC2C1
Rotational constants A, B, C (GHz): 4.1747, 1.08251, 0.98643
Dipole moment mu (Debye): 0.7713
Isotropic polarizability alpha (Bohr^3): 91.5
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1248.6064
Zero-point vibrational energy (Hartree): 0.160268
Internal energy at 0 K (Hartree): -348.732197
Internal energy at 298.15 K (Hartree): -348.724277
Enthalpy at 298.15 K (Hartree): -348.723333
Free energy at 298.15 K (Hartree): -348.764665
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1950.623649171
Atomization energy at 298.15 K (kcal/mol): -1962.541927608
Atomization enthalpy at 298.15 K (kcal/mol): -1973.210835626
Atomization free energy at 298.15 K (kcal/mol): -1821.998736878