Molecule SMILES: CCC#CC1C(C)C1C
Rotational constants A, B, C (GHz): 2.59212, 0.8098, 0.79782
Dipole moment mu (Debye): 0.2802
Isotropic polarizability alpha (Bohr^3): 96.43
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1673.9353
Zero-point vibrational energy (Hartree): 0.203662
Internal energy at 0 K (Hartree): -351.132406
Internal energy at 298.15 K (Hartree): -351.12128
Enthalpy at 298.15 K (Hartree): -351.120335
Free energy at 298.15 K (Hartree): -351.170564
Heat capacity at 298.15 K (cal/mol K): 39.52
Atomization energy at 0 K (kcal/mol): -2201.073158724
Atomization energy at 298.15 K (kcal/mol): -2214.5338542831
Atomization enthalpy at 298.15 K (kcal/mol): -2227.574118812
Atomization free energy at 298.15 K (kcal/mol): -2049.2768490971