Molecule SMILES: OC1(C=CC2CC12)C#C
Rotational constants A, B, C (GHz): 2.93862, 1.41367, 1.32483
Dipole moment mu (Debye): 0.9934
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1038.5316
Zero-point vibrational energy (Hartree): 0.134884
Internal energy at 0 K (Hartree): -384.640468
Internal energy at 298.15 K (Hartree): -384.632299
Enthalpy at 298.15 K (Hartree): -384.631355
Free energy at 298.15 K (Hartree): -384.672763
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1756.729643261
Atomization energy at 298.15 K (kcal/mol): -1766.71393896
Atomization enthalpy at 298.15 K (kcal/mol): -1776.196854968
Atomization free energy at 298.15 K (kcal/mol): -1641.111110011