Molecule SMILES: CC12CC(C1)C(=C2)C#C
Rotational constants A, B, C (GHz): 4.12486, 1.11954, 1.02335
Dipole moment mu (Debye): 0.9578
Isotropic polarizability alpha (Bohr^3): 92.39
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1226.8866
Zero-point vibrational energy (Hartree): 0.158837
Internal energy at 0 K (Hartree): -348.703385
Internal energy at 298.15 K (Hartree): -348.695234
Enthalpy at 298.15 K (Hartree): -348.69429
Free energy at 298.15 K (Hartree): -348.73561
Heat capacity at 298.15 K (cal/mol K): 32.891
Atomization energy at 0 K (kcal/mol): -1932.5438598631
Atomization energy at 298.15 K (kcal/mol): -1944.3171837211
Atomization enthalpy at 298.15 K (kcal/mol): -1954.986091739
Atomization free energy at 298.15 K (kcal/mol): -1803.7664628831