Molecule SMILES: CC#CC1CCC=C1C
Rotational constants A, B, C (GHz): 2.87133, 0.97811, 0.77416
Dipole moment mu (Debye): 0.2601
Isotropic polarizability alpha (Bohr^3): 94.52
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1547.2252
Zero-point vibrational energy (Hartree): 0.181616
Internal energy at 0 K (Hartree): -349.956986
Internal energy at 298.15 K (Hartree): -349.946924
Enthalpy at 298.15 K (Hartree): -349.945979
Free energy at 298.15 K (Hartree): -349.99387
Heat capacity at 298.15 K (cal/mol K): 35.891
Atomization energy at 0 K (kcal/mol): -2091.338149858
Atomization energy at 298.15 K (kcal/mol): -2103.6894095051
Atomization enthalpy at 298.15 K (kcal/mol): -2115.543682024
Atomization free energy at 298.15 K (kcal/mol): -1952.1133555371