Molecule SMILES: CC12C3C1C1C3C21C#C
Rotational constants A, B, C (GHz): 2.87837, 1.66138, 1.25044
Dipole moment mu (Debye): 0.9071
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1026.0063
Zero-point vibrational energy (Hartree): 0.133929
Internal energy at 0 K (Hartree): -347.418425
Internal energy at 298.15 K (Hartree): -347.410596
Enthalpy at 298.15 K (Hartree): -347.409651
Free energy at 298.15 K (Hartree): -347.450358
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1754.0715151371
Atomization energy at 298.15 K (kcal/mol): -1764.2697914051
Atomization enthalpy at 298.15 K (kcal/mol): -1773.752079904
Atomization free energy at 298.15 K (kcal/mol): -1638.4818473011