Molecule SMILES: CC1(C=CC2CC12)C#C
Rotational constants A, B, C (GHz): 2.77158, 1.41651, 1.32216
Dipole moment mu (Debye): 0.6633
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1078.7061
Zero-point vibrational energy (Hartree): 0.158696
Internal energy at 0 K (Hartree): -348.716796
Internal energy at 298.15 K (Hartree): -348.708444
Enthalpy at 298.15 K (Hartree): -348.7075
Free energy at 298.15 K (Hartree): -348.749138
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1940.959383062
Atomization energy at 298.15 K (kcal/mol): -1952.6065776111
Atomization enthalpy at 298.15 K (kcal/mol): -1963.275485629
Atomization free energy at 298.15 K (kcal/mol): -1812.2554046351