Molecule SMILES: CC12CCCC1(O2)C#C
Rotational constants A, B, C (GHz): 2.55938, 1.58409, 1.1565
Dipole moment mu (Debye): 1.8285
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1113.9736
Zero-point vibrational energy (Hartree): 0.158106
Internal energy at 0 K (Hartree): -385.867737
Internal energy at 298.15 K (Hartree): -385.859087
Enthalpy at 298.15 K (Hartree): -385.858143
Free energy at 298.15 K (Hartree): -385.900467
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -1899.000366268
Atomization energy at 298.15 K (kcal/mol): -1910.4599356261
Atomization enthalpy at 298.15 K (kcal/mol): -1921.128843644
Atomization free energy at 298.15 K (kcal/mol): -1770.2838376611