Molecule SMILES: C#CC1CCC1C1CC1
Rotational constants A, B, C (GHz): 2.39264, 1.26824, 0.95144
Dipole moment mu (Debye): 0.6351
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1313.5701
Zero-point vibrational energy (Hartree): 0.182109
Internal energy at 0 K (Hartree): -349.897634
Internal energy at 298.15 K (Hartree): -349.888591
Enthalpy at 298.15 K (Hartree): -349.887646
Free energy at 298.15 K (Hartree): -349.931737
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -2054.09423569
Atomization energy at 298.15 K (kcal/mol): -2067.0849270081
Atomization enthalpy at 298.15 K (kcal/mol): -2078.939199527
Atomization free energy at 298.15 K (kcal/mol): -1913.1243388401