Molecule SMILES: CC#CC1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.58487, 1.03842, 0.91445
Dipole moment mu (Debye): 0.1478
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1349.8422
Zero-point vibrational energy (Hartree): 0.158456
Internal energy at 0 K (Hartree): -348.651226
Internal energy at 298.15 K (Hartree): -348.642569
Enthalpy at 298.15 K (Hartree): -348.641624
Free energy at 298.15 K (Hartree): -348.686634
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -1899.8136179321
Atomization energy at 298.15 K (kcal/mol): -1911.2694222361
Atomization enthalpy at 298.15 K (kcal/mol): -1921.937702745
Atomization free energy at 298.15 K (kcal/mol): -1773.0335820991