Molecule SMILES: CC1CC2CC12C#C
Rotational constants A, B, C (GHz): 3.15454, 1.77928, 1.42409
Dipole moment mu (Debye): 0.772
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 951.5371
Zero-point vibrational energy (Hartree): 0.15297
Internal energy at 0 K (Hartree): -310.614474
Internal energy at 298.15 K (Hartree): -310.606562
Enthalpy at 298.15 K (Hartree): -310.605618
Free energy at 298.15 K (Hartree): -310.64624
Heat capacity at 298.15 K (cal/mol K): 30.883
Atomization energy at 0 K (kcal/mol): -1780.599458112
Atomization energy at 298.15 K (kcal/mol): -1791.6335763681
Atomization enthalpy at 298.15 K (kcal/mol): -1801.71011589
Atomization free energy at 298.15 K (kcal/mol): -1660.661152906