Molecule SMILES: CC#CC1(CC1)C(C)C
Rotational constants A, B, C (GHz): 2.49724, 0.99621, 0.81615
Dipole moment mu (Debye): 0.1375
Isotropic polarizability alpha (Bohr^3): 95.59
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1557.8213
Zero-point vibrational energy (Hartree): 0.203176
Internal energy at 0 K (Hartree): -351.129421
Internal energy at 298.15 K (Hartree): -351.118393
Enthalpy at 298.15 K (Hartree): -351.117449
Free energy at 298.15 K (Hartree): -351.166931
Heat capacity at 298.15 K (cal/mol K): 39.968
Atomization energy at 0 K (kcal/mol): -2199.200044359
Atomization energy at 298.15 K (kcal/mol): -2212.7222358001
Atomization enthalpy at 298.15 K (kcal/mol): -2225.763127838
Atomization free energy at 298.15 K (kcal/mol): -2046.9971089