Molecule SMILES: CC#CC1(C)CC(C)C1
Rotational constants A, B, C (GHz): 2.86527, 0.85698, 0.74719
Dipole moment mu (Debye): 0.098
Isotropic polarizability alpha (Bohr^3): 96.11
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1674.1194
Zero-point vibrational energy (Hartree): 0.203444
Internal energy at 0 K (Hartree): -351.136036
Internal energy at 298.15 K (Hartree): -351.125231
Enthalpy at 298.15 K (Hartree): -351.124287
Free energy at 298.15 K (Hartree): -351.173397
Heat capacity at 298.15 K (cal/mol K): 39.225
Atomization energy at 0 K (kcal/mol): -2203.351016394
Atomization energy at 298.15 K (kcal/mol): -2217.0131423421
Atomization enthalpy at 298.15 K (kcal/mol): -2230.05403438
Atomization free energy at 298.15 K (kcal/mol): -2051.0545820941