Molecule SMILES: CC1(C#C)C2CCCC12
Rotational constants A, B, C (GHz): 3.39091, 1.15225, 1.12995
Dipole moment mu (Debye): 1.1333
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1210.3067
Zero-point vibrational energy (Hartree): 0.18273
Internal energy at 0 K (Hartree): -349.927284
Internal energy at 298.15 K (Hartree): -349.918273
Enthalpy at 298.15 K (Hartree): -349.917329
Free energy at 298.15 K (Hartree): -349.960622
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -2072.69987754
Atomization energy at 298.15 K (kcal/mol): -2085.7106491461
Atomization enthalpy at 298.15 K (kcal/mol): -2097.565549174
Atomization free energy at 298.15 K (kcal/mol): -1931.2499363051