Molecule SMILES: C#CC#CC12CC1CC2
Rotational constants A, B, C (GHz): 5.6479, 0.72861, 0.69289
Dipole moment mu (Debye): 1.5672
Isotropic polarizability alpha (Bohr^3): 101.55
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1623.2528
Zero-point vibrational energy (Hartree): 0.134928
Internal energy at 0 K (Hartree): -347.477556
Internal energy at 298.15 K (Hartree): -347.469055
Enthalpy at 298.15 K (Hartree): -347.468111
Free energy at 298.15 K (Hartree): -347.510928
Heat capacity at 298.15 K (cal/mol K): 32.443
Atomization energy at 0 K (kcal/mol): -1791.176749816
Atomization energy at 298.15 K (kcal/mol): -1800.9533400361
Atomization enthalpy at 298.15 K (kcal/mol): -1810.436256044
Atomization free energy at 298.15 K (kcal/mol): -1676.490067431