Molecule SMILES: CC(C#C)C12CC(C1)C2
Rotational constants A, B, C (GHz): 2.78616, 1.31173, 1.07556
Dipole moment mu (Debye): 0.531
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1209.5256
Zero-point vibrational energy (Hartree): 0.181955
Internal energy at 0 K (Hartree): -349.877142
Internal energy at 298.15 K (Hartree): -349.868309
Enthalpy at 298.15 K (Hartree): -349.867365
Free energy at 298.15 K (Hartree): -349.910699
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -2041.235321262
Atomization energy at 298.15 K (kcal/mol): -2054.3577894701
Atomization enthalpy at 298.15 K (kcal/mol): -2066.212689498
Atomization free energy at 298.15 K (kcal/mol): -1899.9228044981