Molecule SMILES: CCC(C#C)C1CC1C
Rotational constants A, B, C (GHz): 2.21403, 1.11519, 0.85499
Dipole moment mu (Debye): 0.5641
Isotropic polarizability alpha (Bohr^3): 91.82
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1482.8837
Zero-point vibrational energy (Hartree): 0.203323
Internal energy at 0 K (Hartree): -351.117778
Internal energy at 298.15 K (Hartree): -351.107094
Enthalpy at 298.15 K (Hartree): -351.10615
Free energy at 298.15 K (Hartree): -351.153627
Heat capacity at 298.15 K (cal/mol K): 39.598
Atomization energy at 0 K (kcal/mol): -2191.893957072
Atomization energy at 298.15 K (kcal/mol): -2205.6320116091
Atomization enthalpy at 298.15 K (kcal/mol): -2218.672903647
Atomization free energy at 298.15 K (kcal/mol): -2038.648729164