Molecule SMILES: CC#CC(C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.6437, 1.00649, 0.81876
Dipole moment mu (Debye): 0.3105
Isotropic polarizability alpha (Bohr^3): 94.26
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1535.5778
Zero-point vibrational energy (Hartree): 0.203046
Internal energy at 0 K (Hartree): -351.129244
Internal energy at 298.15 K (Hartree): -351.118182
Enthalpy at 298.15 K (Hartree): -351.117237
Free energy at 298.15 K (Hartree): -351.166923
Heat capacity at 298.15 K (cal/mol K): 39.934
Atomization energy at 0 K (kcal/mol): -2199.0889752661
Atomization energy at 298.15 K (kcal/mol): -2212.5898314011
Atomization enthalpy at 298.15 K (kcal/mol): -2225.63009593
Atomization free energy at 298.15 K (kcal/mol): -2046.9920888281