Molecule SMILES: CCC#CC1CC1C
Rotational constants A, B, C (GHz): 4.97296, 0.85306, 0.77595
Dipole moment mu (Debye): 0.1559
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1548.1709
Zero-point vibrational energy (Hartree): 0.175821
Internal energy at 0 K (Hartree): -311.842462
Internal energy at 298.15 K (Hartree): -311.832947
Enthalpy at 298.15 K (Hartree): -311.832002
Free energy at 298.15 K (Hartree): -311.877843
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -1923.32136009
Atomization energy at 298.15 K (kcal/mol): -1935.126686907
Atomization enthalpy at 298.15 K (kcal/mol): -1946.38859093
Atomization free energy at 298.15 K (kcal/mol): -1792.280538147