Molecule SMILES: C#CC1CC1C1CC1
Rotational constants A, B, C (GHz): 3.52551, 1.40987, 1.13269
Dipole moment mu (Debye): 0.7936
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1089.2474
Zero-point vibrational energy (Hartree): 0.152915
Internal energy at 0 K (Hartree): -310.607964
Internal energy at 298.15 K (Hartree): -310.599853
Enthalpy at 298.15 K (Hartree): -310.598909
Free energy at 298.15 K (Hartree): -310.640755
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1776.514374522
Atomization energy at 298.15 K (kcal/mol): -1787.4236184871
Atomization enthalpy at 298.15 K (kcal/mol): -1797.500158009
Atomization free energy at 298.15 K (kcal/mol): -1657.2192660411