Molecule SMILES: CC#CC1C2CCCC12
Rotational constants A, B, C (GHz): 2.88517, 1.07155, 0.99463
Dipole moment mu (Debye): 0.2159
Isotropic polarizability alpha (Bohr^3): 91.29
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1347.3495
Zero-point vibrational energy (Hartree): 0.183688
Internal energy at 0 K (Hartree): -349.939739
Internal energy at 298.15 K (Hartree): -349.930604
Enthalpy at 298.15 K (Hartree): -349.929659
Free energy at 298.15 K (Hartree): -349.97541
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -2080.515502135
Atomization energy at 298.15 K (kcal/mol): -2093.4484626251
Atomization enthalpy at 298.15 K (kcal/mol): -2105.302735144
Atomization free energy at 298.15 K (kcal/mol): -1940.5295393971