Molecule SMILES: C#CC12CC(C1)C21CC1
Rotational constants A, B, C (GHz): 2.35969, 1.65471, 1.2622
Dipole moment mu (Debye): 0.5533
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1077.3612
Zero-point vibrational energy (Hartree): 0.158899
Internal energy at 0 K (Hartree): -348.653476
Internal energy at 298.15 K (Hartree): -348.64553
Enthalpy at 298.15 K (Hartree): -348.644586
Free energy at 298.15 K (Hartree): -348.685583
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -1901.2255131821
Atomization energy at 298.15 K (kcal/mol): -1913.1274763851
Atomization enthalpy at 298.15 K (kcal/mol): -1923.796384403
Atomization free energy at 298.15 K (kcal/mol): -1772.3740701401