Molecule SMILES: C#CC12CC1CC21CC1
Rotational constants A, B, C (GHz): 2.28691, 1.71145, 1.20286
Dipole moment mu (Debye): 0.7049
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1094.3191
Zero-point vibrational energy (Hartree): 0.158405
Internal energy at 0 K (Hartree): -348.680244
Internal energy at 298.15 K (Hartree): -348.671989
Enthalpy at 298.15 K (Hartree): -348.671045
Free energy at 298.15 K (Hartree): -348.712685
Heat capacity at 298.15 K (cal/mol K): 33.076
Atomization energy at 0 K (kcal/mol): -1918.0226740941
Atomization energy at 298.15 K (kcal/mol): -1929.7307370161
Atomization enthalpy at 298.15 K (kcal/mol): -1940.399645034
Atomization free energy at 298.15 K (kcal/mol): -1789.3808190581