Molecule SMILES: CC#CC1(C)CC1(C)C
Rotational constants A, B, C (GHz): 2.67914, 0.99038, 0.83665
Dipole moment mu (Debye): 0.1032
Isotropic polarizability alpha (Bohr^3): 96.9
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1534.3238
Zero-point vibrational energy (Hartree): 0.20211
Internal energy at 0 K (Hartree): -351.135743
Internal energy at 298.15 K (Hartree): -351.124316
Enthalpy at 298.15 K (Hartree): -351.123371
Free energy at 298.15 K (Hartree): -351.173563
Heat capacity at 298.15 K (cal/mol K): 41.129
Atomization energy at 0 K (kcal/mol): -2203.167156257
Atomization energy at 298.15 K (kcal/mol): -2216.4389716071
Atomization enthalpy at 298.15 K (kcal/mol): -2229.479236136
Atomization free energy at 298.15 K (kcal/mol): -2051.1587485881