Molecule SMILES: CC(C#C)(C#C)C1CC1
Rotational constants A, B, C (GHz): 1.97021, 1.44949, 1.2337
Dipole moment mu (Debye): 0.5394
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1169.2279
Zero-point vibrational energy (Hartree): 0.155558
Internal energy at 0 K (Hartree): -348.668338
Internal energy at 298.15 K (Hartree): -348.658465
Enthalpy at 298.15 K (Hartree): -348.657521
Free energy at 298.15 K (Hartree): -348.702584
Heat capacity at 298.15 K (cal/mol K): 37.493
Atomization energy at 0 K (kcal/mol): -1910.55155194
Atomization energy at 298.15 K (kcal/mol): -1921.2443053001
Atomization enthalpy at 298.15 K (kcal/mol): -1931.913213318
Atomization free energy at 298.15 K (kcal/mol): -1783.0423506491