Molecule SMILES: CC#CC1CCC1
Rotational constants A, B, C (GHz): 8.78858, 1.18031, 1.11373
Dipole moment mu (Debye): 0.1237
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1100.7718
Zero-point vibrational energy (Hartree): 0.148123
Internal energy at 0 K (Hartree): -272.55325
Internal energy at 298.15 K (Hartree): -272.545345
Enthalpy at 298.15 K (Hartree): -272.5444
Free energy at 298.15 K (Hartree): -272.586593
Heat capacity at 298.15 K (cal/mol K): 27.582
Atomization energy at 0 K (kcal/mol): -1646.028898044
Atomization energy at 298.15 K (kcal/mol): -1656.17822861
Atomization enthalpy at 298.15 K (kcal/mol): -1665.661772127
Atomization free energy at 298.15 K (kcal/mol): -1536.207292936