Molecule SMILES: CCC#CC1(C)CC1C
Rotational constants A, B, C (GHz): 2.75041, 0.80714, 0.69042
Dipole moment mu (Debye): 0.0623
Isotropic polarizability alpha (Bohr^3): 97.41
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1781.7257
Zero-point vibrational energy (Hartree): 0.203329
Internal energy at 0 K (Hartree): -351.134353
Internal energy at 298.15 K (Hartree): -351.123296
Enthalpy at 298.15 K (Hartree): -351.122352
Free energy at 298.15 K (Hartree): -351.171567
Heat capacity at 298.15 K (cal/mol K): 39.924
Atomization energy at 0 K (kcal/mol): -2202.294918747
Atomization energy at 298.15 K (kcal/mol): -2215.7989124271
Atomization enthalpy at 298.15 K (kcal/mol): -2228.839804465
Atomization free energy at 298.15 K (kcal/mol): -2049.906240624