Molecule SMILES: C#CC1C2CC3CC3C12
Rotational constants A, B, C (GHz): 2.63724, 1.59524, 1.38053
Dipole moment mu (Debye): 0.917
Isotropic polarizability alpha (Bohr^3): 84.0
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1025.2223
Zero-point vibrational energy (Hartree): 0.160622
Internal energy at 0 K (Hartree): -348.696625
Internal energy at 298.15 K (Hartree): -348.689063
Enthalpy at 298.15 K (Hartree): -348.688119
Free energy at 298.15 K (Hartree): -348.728337
Heat capacity at 298.15 K (cal/mol K): 31.091
Atomization energy at 0 K (kcal/mol): -1928.301899023
Atomization energy at 298.15 K (kcal/mol): -1940.444825682
Atomization enthalpy at 298.15 K (kcal/mol): -1951.1137337
Atomization free energy at 298.15 K (kcal/mol): -1799.2025899261