Molecule SMILES: C#CC12CC3CC1CC23
Rotational constants A, B, C (GHz): 3.24607, 1.56894, 1.35743
Dipole moment mu (Debye): 0.7634
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1006.7583
Zero-point vibrational energy (Hartree): 0.161327
Internal energy at 0 K (Hartree): -348.694189
Internal energy at 298.15 K (Hartree): -348.687162
Enthalpy at 298.15 K (Hartree): -348.686218
Free energy at 298.15 K (Hartree): -348.725235
Heat capacity at 298.15 K (cal/mol K): 29.798
Atomization energy at 0 K (kcal/mol): -1926.773287099
Atomization energy at 298.15 K (kcal/mol): -1939.2519310731
Atomization enthalpy at 298.15 K (kcal/mol): -1949.920839091
Atomization free energy at 298.15 K (kcal/mol): -1797.2560570081