Molecule SMILES: CC12CC3(CC1C23)C#C
Rotational constants A, B, C (GHz): 3.91825, 1.22946, 1.10322
Dipole moment mu (Debye): 0.9106
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1159.803
Zero-point vibrational energy (Hartree): 0.15851
Internal energy at 0 K (Hartree): -348.679778
Internal energy at 298.15 K (Hartree): -348.671654
Enthalpy at 298.15 K (Hartree): -348.67071
Free energy at 298.15 K (Hartree): -348.711873
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1917.7302549
Atomization energy at 298.15 K (kcal/mol): -1929.5205215011
Atomization enthalpy at 298.15 K (kcal/mol): -1940.189429519
Atomization free energy at 298.15 K (kcal/mol): -1788.8712817501