Molecule SMILES: C#CC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.58488, 1.61409, 1.54073
Dipole moment mu (Debye): 0.8107
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 894.6439
Zero-point vibrational energy (Hartree): 0.155865
Internal energy at 0 K (Hartree): -310.627649
Internal energy at 298.15 K (Hartree): -310.620896
Enthalpy at 298.15 K (Hartree): -310.619952
Free energy at 298.15 K (Hartree): -310.658295
Heat capacity at 298.15 K (cal/mol K): 27.614
Atomization energy at 0 K (kcal/mol): -1788.8668891871
Atomization energy at 298.15 K (kcal/mol): -1800.6282903741
Atomization enthalpy at 298.15 K (kcal/mol): -1810.704829896
Atomization free energy at 298.15 K (kcal/mol): -1668.2257739011