Molecule SMILES: CC#CC1CC2(C1)CC2
Rotational constants A, B, C (GHz): 5.94567, 0.6652, 0.65982
Dipole moment mu (Debye): 0.1388
Isotropic polarizability alpha (Bohr^3): 94.25
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1805.2104
Zero-point vibrational energy (Hartree): 0.181365
Internal energy at 0 K (Hartree): -349.910013
Internal energy at 298.15 K (Hartree): -349.900287
Enthalpy at 298.15 K (Hartree): -349.899343
Free energy at 298.15 K (Hartree): -349.946656
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -2061.862169601
Atomization energy at 298.15 K (kcal/mol): -2074.4242722721
Atomization enthalpy at 298.15 K (kcal/mol): -2086.2791723
Atomization free energy at 298.15 K (kcal/mol): -1922.4861456111