Molecule SMILES: C#CC12CCC1CC2
Rotational constants A, B, C (GHz): 3.36593, 1.86289, 1.50903
Dipole moment mu (Debye): 0.7567
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 906.9539
Zero-point vibrational energy (Hartree): 0.153751
Internal energy at 0 K (Hartree): -310.612958
Internal energy at 298.15 K (Hartree): -310.605308
Enthalpy at 298.15 K (Hartree): -310.604364
Free energy at 298.15 K (Hartree): -310.646507
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1779.648154468
Atomization energy at 298.15 K (kcal/mol): -1790.846680082
Atomization enthalpy at 298.15 K (kcal/mol): -1800.923219604
Atomization free energy at 298.15 K (kcal/mol): -1660.828697809