Molecule SMILES: C#CCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.75489, 1.38923, 1.31015
Dipole moment mu (Debye): 0.5596
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 994.6275
Zero-point vibrational energy (Hartree): 0.153839
Internal energy at 0 K (Hartree): -310.588069
Internal energy at 298.15 K (Hartree): -310.580659
Enthalpy at 298.15 K (Hartree): -310.579715
Free energy at 298.15 K (Hartree): -310.619912
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1764.030082967
Atomization energy at 298.15 K (kcal/mol): -1775.3792107411
Atomization enthalpy at 298.15 K (kcal/mol): -1785.455750263
Atomization free energy at 298.15 K (kcal/mol): -1644.140095954