Molecule SMILES: CC#CC1CC1C(C)C
Rotational constants A, B, C (GHz): 2.35973, 0.93168, 0.77022
Dipole moment mu (Debye): 0.1615
Isotropic polarizability alpha (Bohr^3): 95.97
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1635.0787
Zero-point vibrational energy (Hartree): 0.203266
Internal energy at 0 K (Hartree): -351.133356
Internal energy at 298.15 K (Hartree): -351.122264
Enthalpy at 298.15 K (Hartree): -351.12132
Free energy at 298.15 K (Hartree): -351.171468
Heat capacity at 298.15 K (cal/mol K): 39.63
Atomization energy at 0 K (kcal/mol): -2201.669292274
Atomization energy at 298.15 K (kcal/mol): -2215.1513231391
Atomization enthalpy at 298.15 K (kcal/mol): -2228.192215177
Atomization free energy at 298.15 K (kcal/mol): -2049.8441172331