Molecule SMILES: C#CC1C2C1C1CCC21
Rotational constants A, B, C (GHz): 4.3173, 1.07831, 1.07277
Dipole moment mu (Debye): 1.1001
Isotropic polarizability alpha (Bohr^3): 86.0
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1203.0998
Zero-point vibrational energy (Hartree): 0.159621
Internal energy at 0 K (Hartree): -348.664774
Internal energy at 298.15 K (Hartree): -348.657125
Enthalpy at 298.15 K (Hartree): -348.656181
Free energy at 298.15 K (Hartree): -348.696617
Heat capacity at 298.15 K (cal/mol K): 31.241
Atomization energy at 0 K (kcal/mol): -1908.3151098641
Atomization energy at 298.15 K (kcal/mol): -1920.4034432401
Atomization enthalpy at 298.15 K (kcal/mol): -1931.072351258
Atomization free energy at 298.15 K (kcal/mol): -1779.2980044461