Molecule SMILES: CC#CC1(C)C(C)C1C
Rotational constants A, B, C (GHz): 1.98905, 1.08211, 0.97542
Dipole moment mu (Debye): 0.176
Isotropic polarizability alpha (Bohr^3): 96.21
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1467.2609
Zero-point vibrational energy (Hartree): 0.202422
Internal energy at 0 K (Hartree): -351.136398
Internal energy at 298.15 K (Hartree): -351.124842
Enthalpy at 298.15 K (Hartree): -351.123898
Free energy at 298.15 K (Hartree): -351.174026
Heat capacity at 298.15 K (cal/mol K): 40.879
Atomization energy at 0 K (kcal/mol): -2203.578174652
Atomization energy at 298.15 K (kcal/mol): -2216.7690413411
Atomization enthalpy at 298.15 K (kcal/mol): -2229.809933379
Atomization free energy at 298.15 K (kcal/mol): -2051.4492852551