Molecule SMILES: C#CCC1(CC1)C2CC2
Rotational constants A, B, C (GHz): 2.99654, 1.09506, 0.92478
Dipole moment mu (Debye): 0.5655
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1341.5281
Zero-point vibrational energy (Hartree): 0.181076
Internal energy at 0 K (Hartree): -349.891646
Internal energy at 298.15 K (Hartree): -349.882272
Enthalpy at 298.15 K (Hartree): -349.881328
Free energy at 298.15 K (Hartree): -349.926267
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -2050.336711798
Atomization energy at 298.15 K (kcal/mol): -2063.1196976371
Atomization enthalpy at 298.15 K (kcal/mol): -2074.974597665
Atomization free energy at 298.15 K (kcal/mol): -1909.6918646101