Molecule SMILES: C#CC1C2C3CCC2C13
Rotational constants A, B, C (GHz): 4.79202, 1.18614, 1.08389
Dipole moment mu (Debye): 0.8776
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1149.6567
Zero-point vibrational energy (Hartree): 0.160972
Internal energy at 0 K (Hartree): -348.688461
Internal energy at 298.15 K (Hartree): -348.681218
Enthalpy at 298.15 K (Hartree): -348.680274
Free energy at 298.15 K (Hartree): -348.719905
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1923.1789155471
Atomization energy at 298.15 K (kcal/mol): -1935.5220175771
Atomization enthalpy at 298.15 K (kcal/mol): -1946.190925595
Atomization free energy at 298.15 K (kcal/mol): -1793.911434038