Molecule SMILES: C#CC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.9171, 1.53327, 1.50464
Dipole moment mu (Debye): 0.7769
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 913.8482
Zero-point vibrational energy (Hartree): 0.155775
Internal energy at 0 K (Hartree): -310.627837
Internal energy at 298.15 K (Hartree): -310.621041
Enthalpy at 298.15 K (Hartree): -310.620097
Free energy at 298.15 K (Hartree): -310.658436
Heat capacity at 298.15 K (cal/mol K): 27.774
Atomization energy at 0 K (kcal/mol): -1788.984860879
Atomization energy at 298.15 K (kcal/mol): -1800.719279179
Atomization enthalpy at 298.15 K (kcal/mol): -1810.795818701
Atomization free energy at 298.15 K (kcal/mol): -1668.31425267