Molecule SMILES: CC#CC12C3CC1CC23
Rotational constants A, B, C (GHz): 4.2926, 0.91814, 0.88923
Dipole moment mu (Debye): 0.1762
Isotropic polarizability alpha (Bohr^3): 92.88
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1418.1778
Zero-point vibrational energy (Hartree): 0.159731
Internal energy at 0 K (Hartree): -348.68771
Internal energy at 298.15 K (Hartree): -348.67933
Enthalpy at 298.15 K (Hartree): -348.678386
Free energy at 298.15 K (Hartree): -348.722519
Heat capacity at 298.15 K (cal/mol K): 31.372
Atomization energy at 0 K (kcal/mol): -1922.707656288
Atomization energy at 298.15 K (kcal/mol): -1934.3372805851
Atomization enthalpy at 298.15 K (kcal/mol): -1945.006188603
Atomization free energy at 298.15 K (kcal/mol): -1795.551742564