Molecule SMILES: C#CC12CC(C1)CC2
Rotational constants A, B, C (GHz): 4.49714, 1.66037, 1.51417
Dipole moment mu (Debye): 0.7728
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 896.4829
Zero-point vibrational energy (Hartree): 0.15565
Internal energy at 0 K (Hartree): -310.632209
Internal energy at 298.15 K (Hartree): -310.625375
Enthalpy at 298.15 K (Hartree): -310.62443
Free energy at 298.15 K (Hartree): -310.662794
Heat capacity at 298.15 K (cal/mol K): 28.134
Atomization energy at 0 K (kcal/mol): -1791.728330227
Atomization energy at 298.15 K (kcal/mol): -1803.4389031851
Atomization enthalpy at 298.15 K (kcal/mol): -1813.514815198
Atomization free energy at 298.15 K (kcal/mol): -1671.0489368921