Molecule SMILES: C#CC1C2CCCC12
Rotational constants A, B, C (GHz): 3.18408, 1.88869, 1.73867
Dipole moment mu (Debye): 0.8859
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 863.442
Zero-point vibrational energy (Hartree): 0.155356
Internal energy at 0 K (Hartree): -310.640395
Internal energy at 298.15 K (Hartree): -310.633145
Enthalpy at 298.15 K (Hartree): -310.6322
Free energy at 298.15 K (Hartree): -310.671627
Heat capacity at 298.15 K (cal/mol K): 28.663
Atomization energy at 0 K (kcal/mol): -1796.865118901
Atomization energy at 298.15 K (kcal/mol): -1808.3146481151
Atomization enthalpy at 298.15 K (kcal/mol): -1818.390560128
Atomization free energy at 298.15 K (kcal/mol): -1676.591723889