Molecule SMILES: C#CC1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.98593, 1.47858, 1.35814
Dipole moment mu (Debye): 0.8577
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 971.307
Zero-point vibrational energy (Hartree): 0.137108
Internal energy at 0 K (Hartree): -347.471837
Internal energy at 298.15 K (Hartree): -347.465154
Enthalpy at 298.15 K (Hartree): -347.464209
Free energy at 298.15 K (Hartree): -347.502728
Heat capacity at 298.15 K (cal/mol K): 28.081
Atomization energy at 0 K (kcal/mol): -1787.588025845
Atomization energy at 298.15 K (kcal/mol): -1798.5054274271
Atomization enthalpy at 298.15 K (kcal/mol): -1807.987715926
Atomization free energy at 298.15 K (kcal/mol): -1671.3444936311