Molecule SMILES: CCC1CC(C1)C#CC
Rotational constants A, B, C (GHz): 6.17888, 0.59366, 0.57104
Dipole moment mu (Debye): 0.1583
Isotropic polarizability alpha (Bohr^3): 97.11
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 2052.4379
Zero-point vibrational energy (Hartree): 0.204339
Internal energy at 0 K (Hartree): -351.132263
Internal energy at 298.15 K (Hartree): -351.121539
Enthalpy at 298.15 K (Hartree): -351.120594
Free energy at 298.15 K (Hartree): -351.170058
Heat capacity at 298.15 K (cal/mol K): 38.056
Atomization energy at 0 K (kcal/mol): -2200.9834249371
Atomization energy at 298.15 K (kcal/mol): -2214.6963791141
Atomization enthalpy at 298.15 K (kcal/mol): -2227.736643643
Atomization free energy at 298.15 K (kcal/mol): -2048.959329543