Molecule SMILES: OC12CC1C1(CC21)C#C
Rotational constants A, B, C (GHz): 3.38125, 1.21607, 1.15711
Dipole moment mu (Debye): 0.6947
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1119.2143
Zero-point vibrational energy (Hartree): 0.1339
Internal energy at 0 K (Hartree): -384.579567
Internal energy at 298.15 K (Hartree): -384.571476
Enthalpy at 298.15 K (Hartree): -384.570532
Free energy at 298.15 K (Hartree): -384.61167
Heat capacity at 298.15 K (cal/mol K): 32.739
Atomization energy at 0 K (kcal/mol): -1718.513717652
Atomization energy at 298.15 K (kcal/mol): -1728.5469590531
Atomization enthalpy at 298.15 K (kcal/mol): -1738.029875061
Atomization free energy at 298.15 K (kcal/mol): -1602.7747026741